Hirudin (54-65) (desulfated)

C₆₆H₉₃N₁₃O₂₅CAS 113274-56-91468.54 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Phenol Primary amine

Properties

Molecular formula: C₆₆H₉₃N₁₃O₂₅
Molar mass: 1468.54 g/mol
Exact mass: 1467.6406 Da
logP: -3.65Crippen estimate
Polar surface area: 624.4 Å²
H-bond donors / acceptors: 19 / 20
Rotatable bonds: 47
Stereocentres: S, S, S, S, S, S, S, S, S, S, S, Sin SMILES atom order

Identifiers

CAS number

113274-56-9

SMILES

CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)CN

InChIKey

ZNEKMMIWGPUTGR-SQJOKQRMSA-N

InChI

InChI=1S/C66H93N13O25/c1-5-34(4)55(78-59(96)41(21-26-53(89)90)71-56(93)38(18-23-50(83)84)72-61(98)44(29-35-10-7-6-8-11-35)77-63(100)46(31-54(91)92)69-49(82)32-67)65(102)79-27-9-12-47(79)64(101)73-40(20-25-52(87)88)57(94)70-39(19-24-51(85)86)58(95)76-45(30-36-13-15-37(80)16-14-36)62(99)75-43(28-33(2)3)60(97)74-42(66(103)104)17-22-48(68)81/h6-8,10-11,13-16,33-34,38-47,55,80H,5,9,12,17-32,67H2,1-4H3,(H2,68,81)(H,69,82)(H,70,94)(H,71,93)(H,72,98)(H,73,101)(H,74,97)(H,75,99)(H,76,95)(H,77,100)(H,78,96)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,103,104)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,55-/m0/s1

Weigh it out

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

Names and synonyms

1 names

Gly-asp-phe-glu-glu-ile-pro-glu-glu-tyr-leu-gln

Work with Hirudin (54-65) (desulfated)

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

Similar compounds

Bivalirudin128270-60-070 % similar Bnp-32 (human)124584-08-352 % similar Cys-asp-pro-gly-tyr-ile-gly-ser-arg110590-60-852 % similar Gastrin I human10047-33-349 % similar Lysozyme12650-88-349 % similar Peptide yy human118997-30-149 % similar Insulin aspart116094-23-648 % similar H-Asp-ala-glu-phe-arg-his-asp-ser-gly-tyr-glu-val-his-his-gln-lys-leu-val-phe-phe-ala-glu-asp-val-gly-ser-asn-lys-oh109770-29-847 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook