(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

C49H69N7O5 — CID 67876897

IUPAC(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
SMILESCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)c1cc2ccccc2c(NC(=O)[C@@H](N)CC2CCCCC2)c1C(=O)[C@H](N)CC1CCCCC1
InChIInChI=1S/C49H69N7O5/c1-53-41(30-34-20-9-4-10-21-34)48(60)54-40(24-13-14-26-50)49(61)56-27-15-25-42(56)45(57)37-31-35-22-11-12-23-36(35)44(55-47(59)39(52)29-33-18-7-3-8-19-33)43(37)46(58)38(51)28-32-16-5-2-6-17-32/h4,9-12,20-23,31-33,38-42,53H,2-3,5-8,13-19,24-30,50-52H2,1H3,(H,54,60)(H,55,59)/t38-,39+,40+,41+,42+/m1/s1
InChIKeyBNSFADWBHUKYIG-MYOVRCHLSA-N
MW836.14 g/mol
LogP6.17
Rot. Bonds20

About (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

(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 (PubChem CID 67876897) has the molecular formula C49H69N7O5 and a molecular weight of 836.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67876897
Molecular FormulaC49H69N7O5
Molecular Weight836.14 g/mol
Exact Mass835.54
IUPAC Name(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
SMILESCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)c1cc2ccccc2c(NC(=O)[C@@H](N)CC2CCCCC2)c1C(=O)[C@H](N)CC1CCCCC1
InChIInChI=1S/C49H69N7O5/c1-53-41(30-34-20-9-4-10-21-34)48(60)54-40(24-13-14-26-50)49(61)56-27-15-25-42(56)45(57)37-31-35-22-11-12-23-36(35)44(55-47(59)39(52)29-33-18-7-3-8-19-33)43(37)46(58)38(51)28-32-16-5-2-6-17-32/h4,9-12,20-23,31-33,38-42,53H,2-3,5-8,13-19,24-30,50-52H2,1H3,(H,54,60)(H,55,59)/t38-,39+,40+,41+,42+/m1/s1
InChIKeyBNSFADWBHUKYIG-MYOVRCHLSA-N
XLogP6.17
TPSA202.74 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.14
LogP ≤ 56.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 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)-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
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)-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
(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
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-[[(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
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
(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-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10328378
(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
(2S)-1-[(2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 11442130
1-[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18306538

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)c1cc2ccccc2c(NC(=O)[C@@H](N)CC2CCCCC2)c1C(=O)[C@H](N)CC1CCCCC1.
What is the InChIKey of (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?
The InChIKey is BNSFADWBHUKYIG-MYOVRCHLSA-N. The full InChI is InChI=1S/C49H69N7O5/c1-53-41(30-34-20-9-4-10-21-34)48(60)54-40(24-13-14-26-50)49(61)56-27-15-25-42(56)45(57)37-31-35-22-11-12-23-36(35)44(55-47(59)39(52)29-33-18-7-3-8-19-33)43(37)46(58)38(51)28-32-16-5-2-6-17-32/h4,9-12,20-23,31-33,38-42,53H,2-3,5-8,13-19,24-30,50-52H2,1H3,(H,54,60)(H,55,59)/t38-,39+,40+,41+,42+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 836.14 g/mol, XLogP of 6.17, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67876897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).