(3S)-3-[3-[4-(5-amino-5-oxopentanoyl)piperazin-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 178049647

About (3S)-3-[3-[4-(5-amino-5-oxopentanoyl)piperazin-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-(5-amino-5-oxopentanoyl)piperazin-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 178049647) has the molecular formula C38H52N8O4 and a molecular weight of 684.89 g/mol. Its IUPAC name is (3S)-3-[3-[4-(5-amino-5-oxopentanoyl)piperazin-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-(5-amino-5-oxopentanoyl)piperazin-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: 178049647
• Molecular Formula: C38H52N8O4
• Molecular Weight: 684.89 g/mol
• Exact Mass: 684.41
• IUPAC Name: (3S)-3-[3-[4-(5-amino-5-oxopentanoyl)piperazin-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(N3CCN(C(=O)CCCC(N)=O)CC3)c2)n1
• InChI: InChI=1S/C38H52N8O4/c1-26-19-27(2)46(42-26)34-21-30(20-33(23-34)44-15-17-45(18-16-44)36(48)7-3-6-35(39)47)31(22-37(49)50)25-43-14-12-28(24-43)8-10-32-11-9-29-5-4-13-40-38(29)41-32/h9,11,19-21,23,28,31H,3-8,10,12-18,22,24-25H2,1-2H3,(H2,39,47)(H,40,41)(H,49,50)/t28-,31-/m1/s1
• InChIKey: BDPDECYSPORAMU-GRKNLSHJSA-N
• XLogP: 4.06
• TPSA: 149.92 Ų
• H-Bond Donors: 3
• 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	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-(5-amino-5-oxopentanoyl)piperazin-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-(5-amino-5-oxopentanoyl)piperazin-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 178049647) is (3S)-3-[3-[4-(5-amino-5-oxopentanoyl)piperazin-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-(5-amino-5-oxopentanoyl)piperazin-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-(5-amino-5-oxopentanoyl)piperazin-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(N3CCN(C(=O)CCCC(N)=O)CC3)c2)n1.

What is the InChIKey of (3S)-3-[3-[4-(5-amino-5-oxopentanoyl)piperazin-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 BDPDECYSPORAMU-GRKNLSHJSA-N. The full InChI is InChI=1S/C38H52N8O4/c1-26-19-27(2)46(42-26)34-21-30(20-33(23-34)44-15-17-45(18-16-44)36(48)7-3-6-35(39)47)31(22-37(49)50)25-43-14-12-28(24-43)8-10-32-11-9-29-5-4-13-40-38(29)41-32/h9,11,19-21,23,28,31H,3-8,10,12-18,22,24-25H2,1-2H3,(H2,39,47)(H,40,41)(H,49,50)/t28-,31-/m1/s1.

What are the key properties of (3S)-3-[3-[4-(5-amino-5-oxopentanoyl)piperazin-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-(5-amino-5-oxopentanoyl)piperazin-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 4.06, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[3-[4-(5-amino-5-oxopentanoyl)piperazin-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 178049647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).