(3S)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C35H38N4O4 — CID 161122201

IUPAC(3S)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccnc(NCCCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(C)c4ccccc34)cc2)c1
InChIInChI=1S/C35H38N4O4/c1-23-17-19-37-32(21-23)36-18-5-10-33(40)39-20-6-9-31(39)35(43)38-30(22-34(41)42)26-14-12-25(13-15-26)28-16-11-24(2)27-7-3-4-8-29(27)28/h3-4,7-8,11-17,19,21,30-31H,5-6,9-10,18,20,22H2,1-2H3,(H,36,37)(H,38,43)(H,41,42)/t30-,31+/m0/s1
InChIKeyNGSAODQUCAXIMW-IOWSJCHKSA-N
MW578.71 g/mol
LogP6.03
Rot. Bonds11

About (3S)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(3S)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 161122201) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is (3S)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID161122201
Molecular FormulaC35H38N4O4
Molecular Weight578.71 g/mol
Exact Mass578.29
IUPAC Name(3S)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccnc(NCCCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(C)c4ccccc34)cc2)c1
InChIInChI=1S/C35H38N4O4/c1-23-17-19-37-32(21-23)36-18-5-10-33(40)39-20-6-9-31(39)35(43)38-30(22-34(41)42)26-14-12-25(13-15-26)28-16-11-24(2)27-7-3-4-8-29(27)28/h3-4,7-8,11-17,19,21,30-31H,5-6,9-10,18,20,22H2,1-2H3,(H,36,37)(H,38,43)(H,41,42)/t30-,31+/m0/s1
InChIKeyNGSAODQUCAXIMW-IOWSJCHKSA-N
XLogP6.03
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 161122201) is (3S)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is Cc1ccnc(NCCCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(C)c4ccccc34)cc2)c1.
What is the InChIKey of (3S)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is NGSAODQUCAXIMW-IOWSJCHKSA-N. The full InChI is InChI=1S/C35H38N4O4/c1-23-17-19-37-32(21-23)36-18-5-10-33(40)39-20-6-9-31(39)35(43)38-30(22-34(41)42)26-14-12-25(13-15-26)28-16-11-24(2)27-7-3-4-8-29(27)28/h3-4,7-8,11-17,19,21,30-31H,5-6,9-10,18,20,22H2,1-2H3,(H,36,37)(H,38,43)(H,41,42)/t30-,31+/m0/s1.
What are the key properties of (3S)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
(3S)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 578.71 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 161122201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).