(2S,4Z,6Z)-4-ethenyl-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]octa-4,6-dienoic acid

C34H58N4O8 — CID 89332769

About (2S,4Z,6Z)-4-ethenyl-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]octa-4,6-dienoic acid

(2S,4Z,6Z)-4-ethenyl-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]octa-4,6-dienoic acid (PubChem CID 89332769) has the molecular formula C34H58N4O8 and a molecular weight of 650.86 g/mol. Its IUPAC name is (2S,4Z,6Z)-4-ethenyl-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]octa-4,6-dienoic acid.

Molecular Properties

• Compound Name: (2S,4Z,6Z)-4-ethenyl-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]octa-4,6-dienoic acid
• PubChem CID: 89332769
• Molecular Formula: C34H58N4O8
• Molecular Weight: 650.86 g/mol
• Exact Mass: 650.43
• IUPAC Name: (2S,4Z,6Z)-4-ethenyl-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]octa-4,6-dienoic acid
• SMILES: C=C/C(=C\C=C/C)C[C@H](NC(=O)C(C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NO)C(C)C)C(=O)O
• InChI: InChI=1S/C34H58N4O8/c1-11-14-16-24(13-3)19-25(34(42)43)35-32(40)23(7)31(46-10)26-17-15-18-38(26)28(39)20-27(45-9)30(22(6)12-2)37(8)33(41)29(36-44)21(4)5/h11,13-14,16,21-23,25-27,29-31,36,44H,3,12,15,17-20H2,1-2,4-10H3,(H,35,40)(H,42,43)/b14-11-,24-16+/t22-,23?,25-,26-,27+,29-,30-,31+/m0/s1
• InChIKey: GYRLFAJOWLZUDP-CXQURPIPSA-N
• XLogP: 3.56
• TPSA: 157.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4Z,6Z)-4-ethenyl-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]octa-4,6-dienoic acid?

The IUPAC name of (2S,4Z,6Z)-4-ethenyl-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]octa-4,6-dienoic acid (CID 89332769) is (2S,4Z,6Z)-4-ethenyl-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]octa-4,6-dienoic acid.

What is the SMILES notation for (2S,4Z,6Z)-4-ethenyl-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]octa-4,6-dienoic acid?

The canonical SMILES for (2S,4Z,6Z)-4-ethenyl-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]octa-4,6-dienoic acid is C=C/C(=C\C=C/C)C[C@H](NC(=O)C(C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NO)C(C)C)C(=O)O.

What is the InChIKey of (2S,4Z,6Z)-4-ethenyl-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]octa-4,6-dienoic acid?

The InChIKey is GYRLFAJOWLZUDP-CXQURPIPSA-N. The full InChI is InChI=1S/C34H58N4O8/c1-11-14-16-24(13-3)19-25(34(42)43)35-32(40)23(7)31(46-10)26-17-15-18-38(26)28(39)20-27(45-9)30(22(6)12-2)37(8)33(41)29(36-44)21(4)5/h11,13-14,16,21-23,25-27,29-31,36,44H,3,12,15,17-20H2,1-2,4-10H3,(H,35,40)(H,42,43)/b14-11-,24-16+/t22-,23?,25-,26-,27+,29-,30-,31+/m0/s1.

What are the key properties of (2S,4Z,6Z)-4-ethenyl-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]octa-4,6-dienoic acid?

(2S,4Z,6Z)-4-ethenyl-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]octa-4,6-dienoic acid has a molecular weight of 650.86 g/mol, XLogP of 3.56, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4Z,6Z)-4-ethenyl-2-[[(3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(hydroxyamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]octa-4,6-dienoic acid is sourced from PubChem (CID 89332769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).