(2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid

C45H67N3O5 — CID 163143500

About (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]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-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (PubChem CID 163143500) has the molecular formula C45H67N3O5 and a molecular weight of 730.05 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-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]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-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• PubChem CID: 163143500
• Molecular Formula: C45H67N3O5
• Molecular Weight: 730.05 g/mol
• Exact Mass: 729.51
• IUPAC Name: (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]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](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](CC3=CCNC(N)=C3)C[C@H]2Cc2ccc(CCc3ccccc3)[nH]2)[C@H](O)C1
• InChI: InChI=1S/C45H67N3O5/c1-2-3-6-13-33-16-18-36(42(50)28-33)14-9-5-10-15-40(44(51)52)41(49)22-24-45(53)31-35(26-34-23-25-47-43(46)29-34)27-37(45)30-39-21-20-38(48-39)19-17-32-11-7-4-8-12-32/h4,7-8,11-12,16,18,20-21,23,29,33,35-37,40-42,47-50,53H,2-3,5-6,9-10,13-15,17,19,22,24-28,30-31,46H2,1H3,(H,51,52)/t33-,35-,36-,37+,40+,41-,42-,45+/m1/s1
• InChIKey: KRFWRVQETVFCPN-VRGSRXNGSA-N
• XLogP: 7.75
• TPSA: 151.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.05
LogP ≤ 5	7.75
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-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]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-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (CID 163143500) is (2S)-2-[(1R)-3-[(1S,2S,4S)-4-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-2-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]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-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]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-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]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](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](CC3=CCNC(N)=C3)C[C@H]2Cc2ccc(CCc3ccccc3)[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-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid?

The InChIKey is KRFWRVQETVFCPN-VRGSRXNGSA-N. The full InChI is InChI=1S/C45H67N3O5/c1-2-3-6-13-33-16-18-36(42(50)28-33)14-9-5-10-15-40(44(51)52)41(49)22-24-45(53)31-35(26-34-23-25-47-43(46)29-34)27-37(45)30-39-21-20-38(48-39)19-17-32-11-7-4-8-12-32/h4,7-8,11-12,16,18,20-21,23,29,33,35-37,40-42,47-50,53H,2-3,5-6,9-10,13-15,17,19,22,24-28,30-31,46H2,1H3,(H,51,52)/t33-,35-,36-,37+,40+,41-,42-,45+/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-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]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-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid has a molecular weight of 730.05 g/mol, XLogP of 7.75, 22 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-[[5-(2-phenylethyl)-1H-pyrrol-2-yl]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 163143500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).