[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate

C28H40ClN3O7 — CID 88976181

IUPAC[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(N)=O)C(C)(C)C)OC1=O
InChIInChI=1S/C28H40ClN3O7/c1-18(21-15-16-22(37-6)26(35)39-21)10-7-8-12-23(33)32-24(28(3,4)5)25(34)31-17-9-11-20(38-27(30)36)14-13-19(2)29/h7-10,12-13,16-18,20-21,24H,11,14-15H2,1-6H3,(H2,30,36)(H,31,34)(H,32,33)/b10-7-,12-8-,17-9-,19-13+/t18-,20+,21-,24+/m0/s1
InChIKeyJWTAGGYGJFBGEM-OMZXRMGVSA-N
MW566.10 g/mol
LogP4.13
Rot. Bonds13

About [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate

[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate (PubChem CID 88976181) has the molecular formula C28H40ClN3O7 and a molecular weight of 566.10 g/mol. Its IUPAC name is [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate.

Molecular Properties

Compound Name[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
PubChem CID88976181
Molecular FormulaC28H40ClN3O7
Molecular Weight566.10 g/mol
Exact Mass565.26
IUPAC Name[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(N)=O)C(C)(C)C)OC1=O
InChIInChI=1S/C28H40ClN3O7/c1-18(21-15-16-22(37-6)26(35)39-21)10-7-8-12-23(33)32-24(28(3,4)5)25(34)31-17-9-11-20(38-27(30)36)14-13-19(2)29/h7-10,12-13,16-18,20-21,24H,11,14-15H2,1-6H3,(H2,30,36)(H,31,34)(H,32,33)/b10-7-,12-8-,17-9-,19-13+/t18-,20+,21-,24+/m0/s1
InChIKeyJWTAGGYGJFBGEM-OMZXRMGVSA-N
XLogP4.13
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.10
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The IUPAC name of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate (CID 88976181) is [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate.
What is the SMILES notation for [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The canonical SMILES for [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate is COC1=CC[C@@H]([C@@H](C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(N)=O)C(C)(C)C)OC1=O.
What is the InChIKey of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The InChIKey is JWTAGGYGJFBGEM-OMZXRMGVSA-N. The full InChI is InChI=1S/C28H40ClN3O7/c1-18(21-15-16-22(37-6)26(35)39-21)10-7-8-12-23(33)32-24(28(3,4)5)25(34)31-17-9-11-20(38-27(30)36)14-13-19(2)29/h7-10,12-13,16-18,20-21,24H,11,14-15H2,1-6H3,(H2,30,36)(H,31,34)(H,32,33)/b10-7-,12-8-,17-9-,19-13+/t18-,20+,21-,24+/m0/s1.
What are the key properties of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate?
[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate has a molecular weight of 566.10 g/mol, XLogP of 4.13, 13 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-[[(2Z,4Z,6S)-6-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate is sourced from PubChem (CID 88976181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).