(3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C38H52N8O4 — CID 178049934

About (3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

(3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 178049934) has the molecular formula C38H52N8O4 and a molecular weight of 684.89 g/mol. Its IUPAC name is (3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• PubChem CID: 178049934
• Molecular Formula: C38H52N8O4
• Molecular Weight: 684.89 g/mol
• Exact Mass: 684.41
• IUPAC Name: (3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• SMILES: Cc1cc(C)n(-c2cc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)cc(N3CCC(NC(=O)CCC(N)=O)CC3)c2)n1
• InChI: InChI=1S/C38H52N8O4/c1-25-18-26(2)46(43-25)34-20-29(19-33(22-34)45-16-12-32(13-17-45)41-36(48)10-9-35(39)47)30(21-37(49)50)24-44-15-11-27(23-44)5-7-31-8-6-28-4-3-14-40-38(28)42-31/h6,8,18-20,22,27,30,32H,3-5,7,9-17,21,23-24H2,1-2H3,(H2,39,47)(H,40,42)(H,41,48)(H,49,50)/t27-,30-/m1/s1
• InChIKey: DWTWRKGMJVGNLB-POURPWNDSA-N
• XLogP: 4.11
• TPSA: 158.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.89
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The IUPAC name of (3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 178049934) is (3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

What is the SMILES notation for (3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The canonical SMILES for (3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is Cc1cc(C)n(-c2cc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)cc(N3CCC(NC(=O)CCC(N)=O)CC3)c2)n1.

What is the InChIKey of (3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The InChIKey is DWTWRKGMJVGNLB-POURPWNDSA-N. The full InChI is InChI=1S/C38H52N8O4/c1-25-18-26(2)46(43-25)34-20-29(19-33(22-34)45-16-12-32(13-17-45)41-36(48)10-9-35(39)47)30(21-37(49)50)24-44-15-11-27(23-44)5-7-31-8-6-28-4-3-14-40-38(28)42-31/h6,8,18-20,22,27,30,32H,3-5,7,9-17,21,23-24H2,1-2H3,(H2,39,47)(H,40,42)(H,41,48)(H,49,50)/t27-,30-/m1/s1.

What are the key properties of (3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

(3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 684.89 g/mol, XLogP of 4.11, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[4-[(4-amino-4-oxobutanoyl)amino]piperidin-1-yl]-5-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 178049934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).