[(1Z,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate

C34H50ClN3O6 — CID 163989031

About [(1Z,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate

[(1Z,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate (PubChem CID 163989031) has the molecular formula C34H50ClN3O6 and a molecular weight of 632.24 g/mol. Its IUPAC name is [(1Z,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(1Z,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate
• PubChem CID: 163989031
• Molecular Formula: C34H50ClN3O6
• Molecular Weight: 632.24 g/mol
• Exact Mass: 631.34
• IUPAC Name: [(1Z,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate
• SMILES: CC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C/C=C/C(=O)N[C@H](C(=O)N/C=C\CC(C/C=C(\C)Cl)OC(=O)NC(C)C)C(C)(C)C)OC1=O
• InChI: InChI=1S/C34H50ClN3O6/c1-22(2)37-33(42)43-27(18-17-26(6)35)14-12-20-36-31(40)30(34(7,8)9)38-29(39)15-11-10-13-23(3)21-25(5)28-19-16-24(4)32(41)44-28/h10-13,15-17,20-22,25,27-28,30H,14,18-19H2,1-9H3,(H,36,40)(H,37,42)(H,38,39)/b13-10+,15-11+,20-12-,23-21+,26-17+/t25-,27?,28-,30+/m0/s1
• InChIKey: CVGQAPONCCNBNE-FMFXRWAUSA-N
• XLogP: 6.53
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.24
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1Z,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate?

The IUPAC name of [(1Z,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate (CID 163989031) is [(1Z,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate.

What is the SMILES notation for [(1Z,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate?

The canonical SMILES for [(1Z,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate is CC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C/C=C/C(=O)N[C@H](C(=O)N/C=C\CC(C/C=C(\C)Cl)OC(=O)NC(C)C)C(C)(C)C)OC1=O.

What is the InChIKey of [(1Z,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate?

The InChIKey is CVGQAPONCCNBNE-FMFXRWAUSA-N. The full InChI is InChI=1S/C34H50ClN3O6/c1-22(2)37-33(42)43-27(18-17-26(6)35)14-12-20-36-31(40)30(34(7,8)9)38-29(39)15-11-10-13-23(3)21-25(5)28-19-16-24(4)32(41)44-28/h10-13,15-17,20-22,25,27-28,30H,14,18-19H2,1-9H3,(H,36,40)(H,37,42)(H,38,39)/b13-10+,15-11+,20-12-,23-21+,26-17+/t25-,27?,28-,30+/m0/s1.

What are the key properties of [(1Z,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate?

[(1Z,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate has a molecular weight of 632.24 g/mol, XLogP of 6.53, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2E,4E,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 163989031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).