Icatibant acetate

C₆₁H₉₃N₁₉O₁₅SCAS 138614-30-91364.59 g/mol

Open in Covalent MOL file

Alcohol Amide Carboxylic acid Guanidine Primary amine

Properties

Molecular formula: C₆₁H₉₃N₁₉O₁₅S
Molar mass: 1364.59 g/mol
Exact mass: 1363.6819 Da
logP: -4.93Crippen estimate
Polar surface area: 561.0 Å²
H-bond donors / acceptors: 16 / 18
Rotatable bonds: 30
Stereocentres: S, S, S, R, S, S, S, R, S, S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

138614-30-9

SMILES

CC(=O)O.C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

InChIKey

HKMZRZUEADSZDQ-DZJWSCHMSA-N

InChI

InChI=1S/C59H89N19O13S.C2H4O2/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66;1-2(3)4/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69);1H3,(H,3,4)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Hoe-140

Work with Icatibant acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Acetic acid64-19-7Free acid (2H3)Acetic (2H)acid1186-52-3Free acid, labelled Potassium acetate127-08-2Salt Aluminium diacetate142-03-0Salt Copper(II) acetate142-71-2Salt Lead(II) acetate301-04-2Salt Aluminium triacetate139-12-8Salt Calcium acetate62-54-4Salt Mercury(II) acetate1600-27-7Salt 4-Aminophenylmercuric acetate6283-24-5Salt Basic lead acetate1335-32-6Salt Cobalt(II) acetate71-48-7Salt

Similar compounds

Cys-asp-pro-gly-tyr-ile-gly-ser-arg110590-60-843 % similar Dynorphin A (1-13)72957-38-141 % similar Apelin-13217082-58-140 % similar Palmitoyl tetrapeptide 3221227-05-040 % similar Alkaline phosphatase9001-78-939 % similar Substance P33507-63-038 % similar Gonadorelin33515-09-237 % similar Cend-11392278-76-037 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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