(2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

C37H59N3O5 — CID 163142633

About (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

(2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (PubChem CID 163142633) has the molecular formula C37H59N3O5 and a molecular weight of 625.89 g/mol. Its IUPAC name is (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• PubChem CID: 163142633
• Molecular Formula: C37H59N3O5
• Molecular Weight: 625.89 g/mol
• Exact Mass: 625.45
• IUPAC Name: (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• SMILES: CCCCC[C@@H]1C=C[C@@H](CCCCCC(C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](CC3=CCNC(N)=C3)C[C@H]2Cc2ccc[nH]2)[C@H](O)C1
• InChI: InChI=1S/C37H59N3O5/c1-2-3-5-9-26-13-14-29(34(42)22-26)10-6-4-7-12-32(36(43)44)33(41)15-17-37(45)25-28(20-27-16-19-40-35(38)23-27)21-30(37)24-31-11-8-18-39-31/h8,11,13-14,16,18,23,26,28-30,32-34,39-42,45H,2-7,9-10,12,15,17,19-22,24-25,38H2,1H3,(H,43,44)/t26-,28-,29-,30+,32?,33-,34-,37+/m1/s1
• InChIKey: KIUVCKYSEBODRF-MWWOJWMYSA-N
• XLogP: 5.96
• TPSA: 151.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.89
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The IUPAC name of (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (CID 163142633) is (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid.

What is the SMILES notation for (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The canonical SMILES for (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is CCCCC[C@@H]1C=C[C@@H](CCCCCC(C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](CC3=CCNC(N)=C3)C[C@H]2Cc2ccc[nH]2)[C@H](O)C1.

What is the InChIKey of (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The InChIKey is KIUVCKYSEBODRF-MWWOJWMYSA-N. The full InChI is InChI=1S/C37H59N3O5/c1-2-3-5-9-26-13-14-29(34(42)22-26)10-6-4-7-12-32(36(43)44)33(41)15-17-37(45)25-28(20-27-16-19-40-35(38)23-27)21-30(37)24-31-11-8-18-39-31/h8,11,13-14,16,18,23,26,28-30,32-34,39-42,45H,2-7,9-10,12,15,17,19-22,24-25,38H2,1H3,(H,43,44)/t26-,28-,29-,30+,32?,33-,34-,37+/m1/s1.

What are the key properties of (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

(2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid has a molecular weight of 625.89 g/mol, XLogP of 5.96, 19 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 163142633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).