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

C43H69N3O5 — CID 163181862

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

(2S)-2-[(1R)-3-[(1R,3R,4R)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (PubChem CID 163181862) has the molecular formula C43H69N3O5 and a molecular weight of 708.04 g/mol. Its IUPAC name is (2S)-2-[(1R)-3-[(1R,3R,4R)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]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-[(1R,3R,4R)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid
• PubChem CID: 163181862
• Molecular Formula: C43H69N3O5
• Molecular Weight: 708.04 g/mol
• Exact Mass: 707.52
• IUPAC Name: (2S)-2-[(1R)-3-[(1R,3R,4R)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]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](CN[C@H](C)CCc3ccccc3)[C@H](CC3=CCNC(N)=C3)C2)[C@H](O)C1
• InChI: InChI=1S/C43H69N3O5/c1-3-4-7-14-33-19-20-35(40(48)26-33)15-10-6-11-16-38(42(49)50)39(47)21-23-43(51)28-36(25-34-22-24-45-41(44)27-34)37(29-43)30-46-31(2)17-18-32-12-8-5-9-13-32/h5,8-9,12-13,19-20,22,27,31,33,35-40,45-48,51H,3-4,6-7,10-11,14-18,21,23-26,28-30,44H2,1-2H3,(H,49,50)/t31-,33-,35-,36-,37+,38+,39-,40-,43-/m1/s1
• InChIKey: ZKNHKADPPFBWLV-QWLNRANLSA-N
• XLogP: 7.00
• TPSA: 148.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.04
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-[(1R,3R,4R)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]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-[(1R,3R,4R)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid (CID 163181862) is (2S)-2-[(1R)-3-[(1R,3R,4R)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]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-[(1R,3R,4R)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]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-[(1R,3R,4R)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]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](CN[C@H](C)CCc3ccccc3)[C@H](CC3=CCNC(N)=C3)C2)[C@H](O)C1.

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

The InChIKey is ZKNHKADPPFBWLV-QWLNRANLSA-N. The full InChI is InChI=1S/C43H69N3O5/c1-3-4-7-14-33-19-20-35(40(48)26-33)15-10-6-11-16-38(42(49)50)39(47)21-23-43(51)28-36(25-34-22-24-45-41(44)27-34)37(29-43)30-46-31(2)17-18-32-12-8-5-9-13-32/h5,8-9,12-13,19-20,22,27,31,33,35-40,45-48,51H,3-4,6-7,10-11,14-18,21,23-26,28-30,44H2,1-2H3,(H,49,50)/t31-,33-,35-,36-,37+,38+,39-,40-,43-/m1/s1.

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

(2S)-2-[(1R)-3-[(1R,3R,4R)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid has a molecular weight of 708.04 g/mol, XLogP of 7.00, 23 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1R)-3-[(1R,3R,4R)-3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-1-hydroxy-4-[[[(2R)-4-phenylbutan-2-yl]amino]methyl]cyclopentyl]-1-hydroxypropyl]-7-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 163181862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).