[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2E,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate

C34H50ClN3O7 — CID 164784514

About [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2E,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate

[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2E,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate (PubChem CID 164784514) has the molecular formula C34H50ClN3O7 and a molecular weight of 648.24 g/mol. Its IUPAC name is [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2E,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2E,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate
• PubChem CID: 164784514
• Molecular Formula: C34H50ClN3O7
• Molecular Weight: 648.24 g/mol
• Exact Mass: 647.33
• IUPAC Name: [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2E,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate
• SMILES: COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C\C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(=O)NC(C)C)C(C)(C)C)OC1=O
• InChI: InChI=1S/C34H50ClN3O7/c1-22(2)37-33(42)44-26(17-16-25(5)35)14-12-20-36-31(40)30(34(6,7)8)38-29(39)15-11-10-13-23(3)21-24(4)27-18-19-28(43-9)32(41)45-27/h10-13,15-16,19-22,24,26-27,30H,14,17-18H2,1-9H3,(H,36,40)(H,37,42)(H,38,39)/b13-10-,15-11+,20-12-,23-21+,25-16+/t24-,26+,27-,30+/m0/s1
• InChIKey: UNENYGCMXBETPE-VKQZAUGLSA-N
• XLogP: 6.11
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.24
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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,4R,6E)-7-chloro-1-[[(2S)-2-[[(2E,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate?

The IUPAC name of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2E,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate (CID 164784514) is [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2E,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate.

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

The canonical SMILES for [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2E,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate is COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C\C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(=O)NC(C)C)C(C)(C)C)OC1=O.

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

The InChIKey is UNENYGCMXBETPE-VKQZAUGLSA-N. The full InChI is InChI=1S/C34H50ClN3O7/c1-22(2)37-33(42)44-26(17-16-25(5)35)14-12-20-36-31(40)30(34(6,7)8)38-29(39)15-11-10-13-23(3)21-24(4)27-18-19-28(43-9)32(41)45-27/h10-13,15-16,19-22,24,26-27,30H,14,17-18H2,1-9H3,(H,36,40)(H,37,42)(H,38,39)/b13-10-,15-11+,20-12-,23-21+,25-16+/t24-,26+,27-,30+/m0/s1.

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

[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2E,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate has a molecular weight of 648.24 g/mol, XLogP of 6.11, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2E,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 164784514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).