propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]oxy-5-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

C35H52N4O7 — CID 140888325

About propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]oxy-5-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]oxy-5-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (PubChem CID 140888325) has the molecular formula C35H52N4O7 and a molecular weight of 640.82 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]oxy-5-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]oxy-5-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• PubChem CID: 140888325
• Molecular Formula: C35H52N4O7
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.38
• IUPAC Name: propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]oxy-5-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
• SMILES: CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](OC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)N)C[C@@H]1O
• InChI: InChI=1S/C35H52N4O7/c1-23(2)45-33(42)14-10-5-4-9-13-28-29(18-17-27(40)16-15-25-11-7-6-8-12-25)32(20-31(28)41)46-35(44)30(39-34(43)24(3)36)19-26-21-37-22-38-26/h4,6-9,11-12,21-24,27-32,40-41H,5,10,13-20,36H2,1-3H3,(H,37,38)(H,39,43)/b9-4-/t24-,27-,28+,29+,30-,31-,32+/m0/s1
• InChIKey: NRHMRNZWPYKJQB-HLXINAFGSA-N
• XLogP: 3.54
• TPSA: 176.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]oxy-5-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]oxy-5-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate (CID 140888325) is propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]oxy-5-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]oxy-5-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]oxy-5-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](OC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)N)C[C@@H]1O.

What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]oxy-5-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

The InChIKey is NRHMRNZWPYKJQB-HLXINAFGSA-N. The full InChI is InChI=1S/C35H52N4O7/c1-23(2)45-33(42)14-10-5-4-9-13-28-29(18-17-27(40)16-15-25-11-7-6-8-12-25)32(20-31(28)41)46-35(44)30(39-34(43)24(3)36)19-26-21-37-22-38-26/h4,6-9,11-12,21-24,27-32,40-41H,5,10,13-20,36H2,1-3H3,(H,37,38)(H,39,43)/b9-4-/t24-,27-,28+,29+,30-,31-,32+/m0/s1.

What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]oxy-5-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate?

propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]oxy-5-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate has a molecular weight of 640.82 g/mol, XLogP of 3.54, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]oxy-5-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 140888325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).