4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid

C47H63N7O7 — CID 67876841

IUPAC4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid
SMILESCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N(C(=O)[C@H](N)CC1CCCCC1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C47H63N7O7/c1-50-39(29-33-16-7-3-8-17-33)42(55)52-38(20-11-12-26-48)45(58)53-27-13-21-40(53)46(59)54(44(57)37(49)28-32-14-5-2-6-15-32)41(30-34-18-9-4-10-19-34)43(56)51-31-35-22-24-36(25-23-35)47(60)61/h3-4,7-10,16-19,22-25,32,37-41,50H,2,5-6,11-15,20-21,26-31,48-49H2,1H3,(H,51,56)(H,52,55)(H,60,61)/t37-,38+,39+,40+,41+/m1/s1
InChIKeyYCYZNCYIKJBOEC-ORLFITTNSA-N
MW838.06 g/mol
LogP3.70
Rot. Bonds21

About 4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid

4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid (PubChem CID 67876841) has the molecular formula C47H63N7O7 and a molecular weight of 838.06 g/mol. Its IUPAC name is 4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid
PubChem CID67876841
Molecular FormulaC47H63N7O7
Molecular Weight838.06 g/mol
Exact Mass837.48
IUPAC Name4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid
SMILESCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N(C(=O)[C@H](N)CC1CCCCC1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C47H63N7O7/c1-50-39(29-33-16-7-3-8-17-33)42(55)52-38(20-11-12-26-48)45(58)53-27-13-21-40(53)46(59)54(44(57)37(49)28-32-14-5-2-6-15-32)41(30-34-18-9-4-10-19-34)43(56)51-31-35-22-24-36(25-23-35)47(60)61/h3-4,7-10,16-19,22-25,32,37-41,50H,2,5-6,11-15,20-21,26-31,48-49H2,1H3,(H,51,56)(H,52,55)(H,60,61)/t37-,38+,39+,40+,41+/m1/s1
InChIKeyYCYZNCYIKJBOEC-ORLFITTNSA-N
XLogP3.70
TPSA217.26 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.06
LogP ≤ 53.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid (CID 67876841) is 4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid is CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N(C(=O)[C@H](N)CC1CCCCC1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid?
The InChIKey is YCYZNCYIKJBOEC-ORLFITTNSA-N. The full InChI is InChI=1S/C47H63N7O7/c1-50-39(29-33-16-7-3-8-17-33)42(55)52-38(20-11-12-26-48)45(58)53-27-13-21-40(53)46(59)54(44(57)37(49)28-32-14-5-2-6-15-32)41(30-34-18-9-4-10-19-34)43(56)51-31-35-22-24-36(25-23-35)47(60)61/h3-4,7-10,16-19,22-25,32,37-41,50H,2,5-6,11-15,20-21,26-31,48-49H2,1H3,(H,51,56)(H,52,55)(H,60,61)/t37-,38+,39+,40+,41+/m1/s1.
What are the key properties of 4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid?
4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid has a molecular weight of 838.06 g/mol, XLogP of 3.70, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 67876841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).