[(4R)-7-chloro-1-[[(2S)-2-[[(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] carbamate

C31H44ClN3O7 — CID 91240112

About [(4R)-7-chloro-1-[[(2S)-2-[[(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] carbamate

[(4R)-7-chloro-1-[[(2S)-2-[[(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] carbamate (PubChem CID 91240112) has the molecular formula C31H44ClN3O7 and a molecular weight of 606.16 g/mol. Its IUPAC name is [(4R)-7-chloro-1-[[(2S)-2-[[(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] carbamate.

Molecular Properties

• Compound Name: [(4R)-7-chloro-1-[[(2S)-2-[[(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] carbamate
• PubChem CID: 91240112
• Molecular Formula: C31H44ClN3O7
• Molecular Weight: 606.16 g/mol
• Exact Mass: 605.29
• IUPAC Name: [(4R)-7-chloro-1-[[(2S)-2-[[(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] carbamate
• SMILES: COC1=CC[C@@H]([C@@H](C)C=C(C)C=CC=CC(=O)N[C@H](C(=O)NC=CC[C@H](CC=C(C)Cl)OC(N)=O)C(C)(C)C)OC1=O
• InChI: InChI=1S/C31H44ClN3O7/c1-20(19-21(2)24-16-17-25(40-7)29(38)42-24)11-8-9-13-26(36)35-27(31(4,5)6)28(37)34-18-10-12-23(41-30(33)39)15-14-22(3)32/h8-11,13-14,17-19,21,23-24,27H,12,15-16H2,1-7H3,(H2,33,39)(H,34,37)(H,35,36)/t21-,23+,24-,27+/m0/s1
• InChIKey: KRJDJEJEUDVRKZ-WCJVPVSSSA-N
• XLogP: 5.07
• TPSA: 146.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.16
LogP ≤ 5	5.07
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 [(4R)-7-chloro-1-[[(2S)-2-[[(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] carbamate?

The IUPAC name of [(4R)-7-chloro-1-[[(2S)-2-[[(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] carbamate (CID 91240112) is [(4R)-7-chloro-1-[[(2S)-2-[[(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] carbamate.

What is the SMILES notation for [(4R)-7-chloro-1-[[(2S)-2-[[(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] carbamate?

The canonical SMILES for [(4R)-7-chloro-1-[[(2S)-2-[[(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] carbamate is COC1=CC[C@@H]([C@@H](C)C=C(C)C=CC=CC(=O)N[C@H](C(=O)NC=CC[C@H](CC=C(C)Cl)OC(N)=O)C(C)(C)C)OC1=O.

What is the InChIKey of [(4R)-7-chloro-1-[[(2S)-2-[[(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] carbamate?

The InChIKey is KRJDJEJEUDVRKZ-WCJVPVSSSA-N. The full InChI is InChI=1S/C31H44ClN3O7/c1-20(19-21(2)24-16-17-25(40-7)29(38)42-24)11-8-9-13-26(36)35-27(31(4,5)6)28(37)34-18-10-12-23(41-30(33)39)15-14-22(3)32/h8-11,13-14,17-19,21,23-24,27H,12,15-16H2,1-7H3,(H2,33,39)(H,34,37)(H,35,36)/t21-,23+,24-,27+/m0/s1.

What are the key properties of [(4R)-7-chloro-1-[[(2S)-2-[[(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] carbamate?

[(4R)-7-chloro-1-[[(2S)-2-[[(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] carbamate has a molecular weight of 606.16 g/mol, XLogP of 5.07, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-7-chloro-1-[[(2S)-2-[[(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] carbamate is sourced from PubChem (CID 91240112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).