(2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide

C41H60N6O5 — CID 173357659

IUPAC(2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide
SMILESCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)C(CCc1ccccc1)C(N)(C=O)C(=O)[C@H](N)CC1CCCCC1
InChIInChI=1S/C41H60N6O5/c1-45-35(27-31-18-9-4-10-19-31)39(51)46-34(20-11-12-24-42)40(52)47-25-13-21-36(47)37(49)32(23-22-29-14-5-2-6-15-29)41(44,28-48)38(50)33(43)26-30-16-7-3-8-17-30/h2,4-6,9-10,14-15,18-19,28,30,32-36,45H,3,7-8,11-13,16-17,20-27,42-44H2,1H3,(H,46,51)/t32?,33-,34+,35+,36+,41?/m1/s1
InChIKeyVWKFIUDYXJPFKZ-PPUZAOOKSA-N
MW716.97 g/mol
LogP3.00
Rot. Bonds21

About (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide

(2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide (PubChem CID 173357659) has the molecular formula C41H60N6O5 and a molecular weight of 716.97 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide
PubChem CID173357659
Molecular FormulaC41H60N6O5
Molecular Weight716.97 g/mol
Exact Mass716.46
IUPAC Name(2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide
SMILESCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)C(CCc1ccccc1)C(N)(C=O)C(=O)[C@H](N)CC1CCCCC1
InChIInChI=1S/C41H60N6O5/c1-45-35(27-31-18-9-4-10-19-31)39(51)46-34(20-11-12-24-42)40(52)47-25-13-21-36(47)37(49)32(23-22-29-14-5-2-6-15-29)41(44,28-48)38(50)33(43)26-30-16-7-3-8-17-30/h2,4-6,9-10,14-15,18-19,28,30,32-36,45H,3,7-8,11-13,16-17,20-27,42-44H2,1H3,(H,46,51)/t32?,33-,34+,35+,36+,41?/m1/s1
InChIKeyVWKFIUDYXJPFKZ-PPUZAOOKSA-N
XLogP3.00
TPSA190.71 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.97
LogP ≤ 53.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide 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

1-[(3S,5R)-3,5-diamino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-6-cyclohexyl-3-formyl-1,4-dioxohexan-2-yl]-N-phenylcyclohexane-1-carboxamide
CID 18650073
(2R)-2-amino-N-[(4R)-4-amino-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxo-2-phenylpentan-2-yl]-3-cyclohexylpropanamide
CID 67876875
(2S)-N-[(2S)-6-amino-1-[(2S)-2-[(3S,5R)-3,5-diamino-3-(4-benzylpiperazine-1-carbonyl)-2,6-dicyclohexyl-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide
CID 18650053
(2S)-6-amino-N-[(2S,5S,7R)-5,7-diamino-4,8-dicyclohexyl-5-formyl-3,6-dioxooctan-2-yl]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanamide
CID 173357664
3-[(4R)-4-amino-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-1-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidin-2-yl]-5-cyclohexyl-1,3-dioxopentan-2-yl]benzoic acid
CID 67876895
(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]pyrrolidine-2-carboxamide
CID 173255020
1-[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18299015
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 134826482
(2S)-2-amino-N-[2-[(2R)-2-amino-3-cyclohexylpropanoyl]-3-[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]naphthalen-1-yl]-3-cyclohexylpropanamide
CID 67876897
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18306538
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
(2S)-2-(methylamino)-3-phenyl-N-[(5S,8S,10R)-1,8,10-triamino-7,11-dicyclohexyl-7-[(2R)-3,3-dimethyl-1,3-thiazolidin-3-ium-2-carbonyl]-8-formyl-6,9-dioxoundecan-5-yl]propanamide
CID 173350034

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide (CID 173357659) is (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide is CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)C(CCc1ccccc1)C(N)(C=O)C(=O)[C@H](N)CC1CCCCC1.
What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide?
The InChIKey is VWKFIUDYXJPFKZ-PPUZAOOKSA-N. The full InChI is InChI=1S/C41H60N6O5/c1-45-35(27-31-18-9-4-10-19-31)39(51)46-34(20-11-12-24-42)40(52)47-25-13-21-36(47)37(49)32(23-22-29-14-5-2-6-15-29)41(44,28-48)38(50)33(43)26-30-16-7-3-8-17-30/h2,4-6,9-10,14-15,18-19,28,30,32-36,45H,3,7-8,11-13,16-17,20-27,42-44H2,1H3,(H,46,51)/t32?,33-,34+,35+,36+,41?/m1/s1.
What are the key properties of (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide?
(2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide has a molecular weight of 716.97 g/mol, XLogP of 3.00, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6-amino-1-[(2S)-2-[(5R)-3,5-diamino-6-cyclohexyl-3-formyl-4-oxo-2-(2-phenylethyl)hexanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]-2-(methylamino)-3-phenylpropanamide is sourced from PubChem (CID 173357659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).