(3S)-3-[[(2R)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3-pyridinyl]propanoic acid

C32H44N4O4 — CID 163679462

About (3S)-3-[[(2R)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3-pyridinyl]propanoic acid

(3S)-3-[[(2R)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3-pyridinyl]propanoic acid (PubChem CID 163679462) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3-pyridinyl]propanoic acid
• PubChem CID: 163679462
• Molecular Formula: C32H44N4O4
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.34
• IUPAC Name: (3S)-3-[[(2R)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3-pyridinyl]propanoic acid
• SMILES: CC1=C(c2cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n3ccc(CCN(C)C)cc3=O)c2)C(C)(C)CC=C1
• InChI: InChI=1S/C32H44N4O4/c1-21(2)15-27(36-14-11-23(16-28(36)37)10-13-35(6)7)31(40)34-26(18-29(38)39)24-17-25(20-33-19-24)30-22(3)9-8-12-32(30,4)5/h8-9,11,14,16-17,19-21,26-27H,10,12-13,15,18H2,1-7H3,(H,34,40)(H,38,39)/t26-,27+/m0/s1
• InChIKey: JJONRRYPDFCJED-RRPNLBNLSA-N
• XLogP: 5.03
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3-pyridinyl]propanoic acid?

The IUPAC name of (3S)-3-[[(2R)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3-pyridinyl]propanoic acid (CID 163679462) is (3S)-3-[[(2R)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3-pyridinyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[(2R)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3-pyridinyl]propanoic acid?

The canonical SMILES for (3S)-3-[[(2R)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3-pyridinyl]propanoic acid is CC1=C(c2cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n3ccc(CCN(C)C)cc3=O)c2)C(C)(C)CC=C1.

What is the InChIKey of (3S)-3-[[(2R)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3-pyridinyl]propanoic acid?

The InChIKey is JJONRRYPDFCJED-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-21(2)15-27(36-14-11-23(16-28(36)37)10-13-35(6)7)31(40)34-26(18-29(38)39)24-17-25(20-33-19-24)30-22(3)9-8-12-32(30,4)5/h8-9,11,14,16-17,19-21,26-27H,10,12-13,15,18H2,1-7H3,(H,34,40)(H,38,39)/t26-,27+/m0/s1.

What are the key properties of (3S)-3-[[(2R)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3-pyridinyl]propanoic acid?

(3S)-3-[[(2R)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3-pyridinyl]propanoic acid has a molecular weight of 548.73 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-2-[4-[2-(dimethylamino)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 163679462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).