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

C31H44ClN3O6 — CID 88566473

IUPAC[(1Z,6E)-7-chloro-1-[[3,3-dimethyl-2-[[(2E,4Z,6E)-6-methyl-8-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate
SMILESCC1=CCC(C(C)/C=C(C)/C=C\C=C\C(=O)NC(C(=O)N/C=C\CC(C/C=C(\C)Cl)OC(N)=O)C(C)(C)C)OC1=O
InChIInChI=1S/C31H44ClN3O6/c1-20(19-22(3)25-17-14-21(2)29(38)41-25)11-8-9-13-26(36)35-27(31(5,6)7)28(37)34-18-10-12-24(40-30(33)39)16-15-23(4)32/h8-11,13-15,18-19,22,24-25,27H,12,16-17H2,1-7H3,(H2,33,39)(H,34,37)(H,35,36)/b11-8-,13-9+,18-10-,20-19+,23-15+
InChIKeyDLDAREFZYIQOFG-PGWQMFDVSA-N
MW590.16 g/mol
LogP5.49
Rot. Bonds13

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

[(1Z,6E)-7-chloro-1-[[3,3-dimethyl-2-[[(2E,4Z,6E)-6-methyl-8-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate (PubChem CID 88566473) has the molecular formula C31H44ClN3O6 and a molecular weight of 590.16 g/mol. Its IUPAC name is [(1Z,6E)-7-chloro-1-[[3,3-dimethyl-2-[[(2E,4Z,6E)-6-methyl-8-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate.

Molecular Properties

Compound Name[(1Z,6E)-7-chloro-1-[[3,3-dimethyl-2-[[(2E,4Z,6E)-6-methyl-8-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate
PubChem CID88566473
Molecular FormulaC31H44ClN3O6
Molecular Weight590.16 g/mol
Exact Mass589.29
IUPAC Name[(1Z,6E)-7-chloro-1-[[3,3-dimethyl-2-[[(2E,4Z,6E)-6-methyl-8-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate
SMILESCC1=CCC(C(C)/C=C(C)/C=C\C=C\C(=O)NC(C(=O)N/C=C\CC(C/C=C(\C)Cl)OC(N)=O)C(C)(C)C)OC1=O
InChIInChI=1S/C31H44ClN3O6/c1-20(19-22(3)25-17-14-21(2)29(38)41-25)11-8-9-13-26(36)35-27(31(5,6)7)28(37)34-18-10-12-24(40-30(33)39)16-15-23(4)32/h8-11,13-15,18-19,22,24-25,27H,12,16-17H2,1-7H3,(H2,33,39)(H,34,37)(H,35,36)/b11-8-,13-9+,18-10-,20-19+,23-15+
InChIKeyDLDAREFZYIQOFG-PGWQMFDVSA-N
XLogP5.49
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.16
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1Z,6E)-7-chloro-1-[[3,3-dimethyl-2-[[(2E,4Z,6E)-6-methyl-8-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1Z,6E)-7-chloro-1-[[3,3-dimethyl-2-[[(2E,4Z,6E)-6-methyl-8-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The IUPAC name of [(1Z,6E)-7-chloro-1-[[3,3-dimethyl-2-[[(2E,4Z,6E)-6-methyl-8-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate (CID 88566473) is [(1Z,6E)-7-chloro-1-[[3,3-dimethyl-2-[[(2E,4Z,6E)-6-methyl-8-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate.
What is the SMILES notation for [(1Z,6E)-7-chloro-1-[[3,3-dimethyl-2-[[(2E,4Z,6E)-6-methyl-8-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The canonical SMILES for [(1Z,6E)-7-chloro-1-[[3,3-dimethyl-2-[[(2E,4Z,6E)-6-methyl-8-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate is CC1=CCC(C(C)/C=C(C)/C=C\C=C\C(=O)NC(C(=O)N/C=C\CC(C/C=C(\C)Cl)OC(N)=O)C(C)(C)C)OC1=O.
What is the InChIKey of [(1Z,6E)-7-chloro-1-[[3,3-dimethyl-2-[[(2E,4Z,6E)-6-methyl-8-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The InChIKey is DLDAREFZYIQOFG-PGWQMFDVSA-N. The full InChI is InChI=1S/C31H44ClN3O6/c1-20(19-22(3)25-17-14-21(2)29(38)41-25)11-8-9-13-26(36)35-27(31(5,6)7)28(37)34-18-10-12-24(40-30(33)39)16-15-23(4)32/h8-11,13-15,18-19,22,24-25,27H,12,16-17H2,1-7H3,(H2,33,39)(H,34,37)(H,35,36)/b11-8-,13-9+,18-10-,20-19+,23-15+.
What are the key properties of [(1Z,6E)-7-chloro-1-[[3,3-dimethyl-2-[[(2E,4Z,6E)-6-methyl-8-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate?
[(1Z,6E)-7-chloro-1-[[3,3-dimethyl-2-[[(2E,4Z,6E)-6-methyl-8-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate has a molecular weight of 590.16 g/mol, XLogP of 5.49, 13 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-[[3,3-dimethyl-2-[[(2E,4Z,6E)-6-methyl-8-(5-methyl-6-oxo-2,3-dihydropyran-2-yl)nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate is sourced from PubChem (CID 88566473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).