benzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate

C33H40N6O9S — CID 10190250

IUPACbenzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate
SMILESC[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCCCC/N=C(\NC(=O)OCc1ccccc1)NC(=O)Oc1ccccc1
InChIInChI=1S/C33H40N6O9S/c1-24(36-30(42)28(21-40)39-49(45,46)23-26-15-7-3-8-16-26)29(41)34-19-11-12-20-35-31(38-33(44)48-27-17-9-4-10-18-27)37-32(43)47-22-25-13-5-2-6-14-25/h2-10,13-18,24,28,39-40H,11-12,19-23H2,1H3,(H,34,41)(H,36,42)(H2,35,37,38,43,44)/t24-,28+/m0/s1
InChIKeySZMYLLSODAWZGS-RBJSKKJNSA-N
MW696.78 g/mol
LogP1.94
Rot. Bonds16

About benzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate

benzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate (PubChem CID 10190250) has the molecular formula C33H40N6O9S and a molecular weight of 696.78 g/mol. Its IUPAC name is benzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate
PubChem CID10190250
Molecular FormulaC33H40N6O9S
Molecular Weight696.78 g/mol
Exact Mass696.26
IUPAC Namebenzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate
SMILESC[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCCCC/N=C(\NC(=O)OCc1ccccc1)NC(=O)Oc1ccccc1
InChIInChI=1S/C33H40N6O9S/c1-24(36-30(42)28(21-40)39-49(45,46)23-26-15-7-3-8-16-26)29(41)34-19-11-12-20-35-31(38-33(44)48-27-17-9-4-10-18-27)37-32(43)47-22-25-13-5-2-6-14-25/h2-10,13-18,24,28,39-40H,11-12,19-23H2,1H3,(H,34,41)(H,36,42)(H2,35,37,38,43,44)/t24-,28+/m0/s1
InChIKeySZMYLLSODAWZGS-RBJSKKJNSA-N
XLogP1.94
TPSA213.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.78
LogP ≤ 51.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide
CID 10297770
benzyl N-[(2S)-1-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25216027
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
benzyl N-[N'-[(4S)-4-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-5-(2-naphthalen-2-ylethylamino)-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 23584257
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
benzyl N-[(2R,5S)-9-[bis(phenylmethoxycarbonylamino)methylideneamino]-1-chloro-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate
CID 146776360
benzyl N-[(2S)-3-methyl-1-[[2-oxo-1-phenoxy-7-(phenylmethoxycarbonylamino)heptan-3-yl]sulfamoyl]pentan-2-yl]carbamate
CID 70002045
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid
CID 25181327
benzyl N-[N'-[(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 11136225
(2R)-N-[(2S)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide
CID 10277117
benzyl N-[N'-[(4S)-4-amino-5-sulfamoylpentyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 10577049
(2S)-2-[[(2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 12990551

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate?
The IUPAC name of benzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate (CID 10190250) is benzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate is C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCCCC/N=C(\NC(=O)OCc1ccccc1)NC(=O)Oc1ccccc1.
What is the InChIKey of benzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate?
The InChIKey is SZMYLLSODAWZGS-RBJSKKJNSA-N. The full InChI is InChI=1S/C33H40N6O9S/c1-24(36-30(42)28(21-40)39-49(45,46)23-26-15-7-3-8-16-26)29(41)34-19-11-12-20-35-31(38-33(44)48-27-17-9-4-10-18-27)37-32(43)47-22-25-13-5-2-6-14-25/h2-10,13-18,24,28,39-40H,11-12,19-23H2,1H3,(H,34,41)(H,36,42)(H2,35,37,38,43,44)/t24-,28+/m0/s1.
What are the key properties of benzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate?
benzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 696.78 g/mol, XLogP of 1.94, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N'-[4-[[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 10190250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).