(2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide

C38H51N5O4 — CID 162174004

IUPAC(2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide
SMILESCCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CN)c1ccccc1)C1CCCC1
InChIInChI=1S/C38H51N5O4/c1-2-35(45)41-32(23-26-19-20-27-12-6-9-17-30(27)22-26)38(47)43-36(29-15-7-8-16-29)34(44)24-31(18-10-11-21-39)37(46)42-33(25-40)28-13-4-3-5-14-28/h3-6,9,12-14,17,19-20,22,29,31-33,36H,2,7-8,10-11,15-16,18,21,23-25,39-40H2,1H3,(H,41,45)(H,42,46)(H,43,47)/t31-,32+,33+,36+/m1/s1
InChIKeyZODOJMVNECOCJK-ZAFHBNPNSA-N
MW641.86 g/mol
LogP4.47
Rot. Bonds18

About (2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide

(2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide (PubChem CID 162174004) has the molecular formula C38H51N5O4 and a molecular weight of 641.86 g/mol. Its IUPAC name is (2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide.

Molecular Properties

Compound Name(2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide
PubChem CID162174004
Molecular FormulaC38H51N5O4
Molecular Weight641.86 g/mol
Exact Mass641.39
IUPAC Name(2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide
SMILESCCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CN)c1ccccc1)C1CCCC1
InChIInChI=1S/C38H51N5O4/c1-2-35(45)41-32(23-26-19-20-27-12-6-9-17-30(27)22-26)38(47)43-36(29-15-7-8-16-29)34(44)24-31(18-10-11-21-39)37(46)42-33(25-40)28-13-4-3-5-14-28/h3-6,9,12-14,17,19-20,22,29,31-33,36H,2,7-8,10-11,15-16,18,21,23-25,39-40H2,1H3,(H,41,45)(H,42,46)(H,43,47)/t31-,32+,33+,36+/m1/s1
InChIKeyZODOJMVNECOCJK-ZAFHBNPNSA-N
XLogP4.47
TPSA156.41 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.86
LogP ≤ 54.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide with MolForge

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Related Compounds

(2R,5S)-2-(4-aminobutyl)-N-benzhydryl-5-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-4-oxo-6-thiophen-2-ylhexanamide
CID 159347972
(2R)-7-amino-N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(naphthalen-2-ylmethyl)heptanamide
CID 59081911
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide
CID 164614909
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid
CID 69486465
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid
CID 69486447
(2S)-2-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]butanamide
CID 10169334
N-[(2S)-3-naphthalen-2-yl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 172539665
(2R)-N-[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide
CID 59081934
CID 159961428
CID 159961428
2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid
CID 139753313
2-[[(2-acetamido-2-cyclopentylacetyl)amino]methyl]-3-naphthalen-2-ylpropanoic acid
CID 119245450
N-[(2R)-1-(5-aminopentylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-(2-ethylbutanoyl)pyrrolidine-2-carboxamide
CID 58590558

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide?
The IUPAC name of (2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide (CID 162174004) is (2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide.
What is the SMILES notation for (2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide?
The canonical SMILES for (2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide is CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CN)c1ccccc1)C1CCCC1.
What is the InChIKey of (2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide?
The InChIKey is ZODOJMVNECOCJK-ZAFHBNPNSA-N. The full InChI is InChI=1S/C38H51N5O4/c1-2-35(45)41-32(23-26-19-20-27-12-6-9-17-30(27)22-26)38(47)43-36(29-15-7-8-16-29)34(44)24-31(18-10-11-21-39)37(46)42-33(25-40)28-13-4-3-5-14-28/h3-6,9,12-14,17,19-20,22,29,31-33,36H,2,7-8,10-11,15-16,18,21,23-25,39-40H2,1H3,(H,41,45)(H,42,46)(H,43,47)/t31-,32+,33+,36+/m1/s1.
What are the key properties of (2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide?
(2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide has a molecular weight of 641.86 g/mol, XLogP of 4.47, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-[(1R)-2-amino-1-phenylethyl]-2-[(3S)-3-cyclopentyl-3-[[(2S)-3-naphthalen-2-yl-2-(propanoylamino)propanoyl]amino]-2-oxopropyl]hexanamide is sourced from PubChem (CID 162174004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).