Hirudin (54-65) (desulfated)

C66H93N13O25CAS 113274-56-91468.54 g/mol

Open in Covalent MOL file
ONOHNOHOONHOHOONHOHONHONHONH2OHOHNOOHONHOOHOHNONHOOHOHNONH2
AmideCarboxylic acidPhenolPrimary 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 Ų
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

Hazards

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

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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

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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 Fish collagen peptide9064-67-962 % similar Dynorphin A (1-13)72957-38-159 % similar Ll-37154947-66-759 % similar Oxytocin50-56-659 % similar Mots-C1627580-64-658 % similar Clip53917-42-356 % similar Insulin glargine160337-95-154 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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