benzyl (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate

C54H73N9O10S — CID 10843767

IUPACbenzyl (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)C(C)C)[C@@H](C)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C54H73N9O10S/c1-8-36(5)46(53(69)73-33-41-23-16-11-17-24-41)61-52(68)47(38(7)72-32-40-21-14-10-15-22-40)62-51(67)45(34(2)3)60-50(66)44(31-39-19-12-9-13-20-39)59-48(64)37(6)58-49(65)43(55)25-18-30-57-54(56)63-74(70,71)42-28-26-35(4)27-29-42/h9-17,19-24,26-29,34,36-38,43-47H,8,18,25,30-33,55H2,1-7H3,(H,58,65)(H,59,64)(H,60,66)(H,61,68)(H,62,67)(H3,56,57,63)/t36-,37-,38+,43-,44-,45-,46-,47-/m0/s1
InChIKeyZNZFCJHZSNMLFK-VVAJKZCJSA-N
MW1040.30 g/mol
LogP3.43
Rot. Bonds28

About benzyl (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate

benzyl (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate (PubChem CID 10843767) has the molecular formula C54H73N9O10S and a molecular weight of 1040.30 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate
PubChem CID10843767
Molecular FormulaC54H73N9O10S
Molecular Weight1040.30 g/mol
Exact Mass1039.52
IUPAC Namebenzyl (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)C(C)C)[C@@H](C)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C54H73N9O10S/c1-8-36(5)46(53(69)73-33-41-23-16-11-17-24-41)61-52(68)47(38(7)72-32-40-21-14-10-15-22-40)62-51(67)45(34(2)3)60-50(66)44(31-39-19-12-9-13-20-39)59-48(64)37(6)58-49(65)43(55)25-18-30-57-54(56)63-74(70,71)42-28-26-35(4)27-29-42/h9-17,19-24,26-29,34,36-38,43-47H,8,18,25,30-33,55H2,1-7H3,(H,58,65)(H,59,64)(H,60,66)(H,61,68)(H,62,67)(H3,56,57,63)/t36-,37-,38+,43-,44-,45-,46-,47-/m0/s1
InChIKeyZNZFCJHZSNMLFK-VVAJKZCJSA-N
XLogP3.43
TPSA291.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.30
LogP ≤ 53.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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 (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate 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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 22651950
benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate
CID 10350601
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 11578869
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18245857
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18245870
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 131713882
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18245873
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46241044
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18245955
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18245886
(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 131713880
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175854804

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate?
The IUPAC name of benzyl (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate (CID 10843767) is benzyl (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for benzyl (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate?
The canonical SMILES for benzyl (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)C(C)C)[C@@H](C)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate?
The InChIKey is ZNZFCJHZSNMLFK-VVAJKZCJSA-N. The full InChI is InChI=1S/C54H73N9O10S/c1-8-36(5)46(53(69)73-33-41-23-16-11-17-24-41)61-52(68)47(38(7)72-32-40-21-14-10-15-22-40)62-51(67)45(34(2)3)60-50(66)44(31-39-19-12-9-13-20-39)59-48(64)37(6)58-49(65)43(55)25-18-30-57-54(56)63-74(70,71)42-28-26-35(4)27-29-42/h9-17,19-24,26-29,34,36-38,43-47H,8,18,25,30-33,55H2,1-7H3,(H,58,65)(H,59,64)(H,60,66)(H,61,68)(H,62,67)(H3,56,57,63)/t36-,37-,38+,43-,44-,45-,46-,47-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate?
benzyl (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate has a molecular weight of 1040.30 g/mol, XLogP of 3.43, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 10843767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).