(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-N-[3-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]propyl]hept-5-enamide

C32H51ClN4O8 — CID 89068939

About (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-N-[3-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]propyl]hept-5-enamide

(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-N-[3-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]propyl]hept-5-enamide (PubChem CID 89068939) has the molecular formula C32H51ClN4O8 and a molecular weight of 655.23 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-N-[3-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]propyl]hept-5-enamide.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-N-[3-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]propyl]hept-5-enamide
• PubChem CID: 89068939
• Molecular Formula: C32H51ClN4O8
• Molecular Weight: 655.23 g/mol
• Exact Mass: 654.34
• IUPAC Name: (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-N-[3-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]propyl]hept-5-enamide
• SMILES: O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)NCCCN1CCN(CCCON(O)O)CC1
• InChI: InChI=1S/C32H51ClN4O8/c33-25-8-5-9-27(22-25)44-24-26(38)12-13-29-28(30(39)23-31(29)40)10-3-1-2-4-11-32(41)34-14-6-15-35-17-19-36(20-18-35)16-7-21-45-37(42)43/h1,3,5,8-9,12-13,22,26,28-31,38-40,42-43H,2,4,6-7,10-11,14-21,23-24H2,(H,34,41)/b3-1-,13-12+/t26-,28-,29-,30+,31-/m1/s1
• InChIKey: MCFIXBOLMXAKEY-MIUAYCMCSA-N
• XLogP: 2.64
• TPSA: 158.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.23
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-N-[3-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]propyl]hept-5-enamide?

The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-N-[3-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]propyl]hept-5-enamide (CID 89068939) is (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-N-[3-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]propyl]hept-5-enamide.

What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-N-[3-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]propyl]hept-5-enamide?

The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-N-[3-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]propyl]hept-5-enamide is O=C(CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O)NCCCN1CCN(CCCON(O)O)CC1.

What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-N-[3-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]propyl]hept-5-enamide?

The InChIKey is MCFIXBOLMXAKEY-MIUAYCMCSA-N. The full InChI is InChI=1S/C32H51ClN4O8/c33-25-8-5-9-27(22-25)44-24-26(38)12-13-29-28(30(39)23-31(29)40)10-3-1-2-4-11-32(41)34-14-6-15-35-17-19-36(20-18-35)16-7-21-45-37(42)43/h1,3,5,8-9,12-13,22,26,28-31,38-40,42-43H,2,4,6-7,10-11,14-21,23-24H2,(H,34,41)/b3-1-,13-12+/t26-,28-,29-,30+,31-/m1/s1.

What are the key properties of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-N-[3-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]propyl]hept-5-enamide?

(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-N-[3-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]propyl]hept-5-enamide has a molecular weight of 655.23 g/mol, XLogP of 2.64, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]-N-[3-[4-[3-(dihydroxyamino)oxypropyl]piperazin-1-yl]propyl]hept-5-enamide is sourced from PubChem (CID 89068939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).