[(1Z,6E)-7-chloro-1-[[3-methyl-2-[[(2Z,4E,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

C30H42ClN3O6 — CID 88857346

IUPAC[(1Z,6E)-7-chloro-1-[[3-methyl-2-[[(2Z,4E,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)OC1=O
InChIInChI=1S/C30H42ClN3O6/c1-19(2)27(28(36)33-17-9-11-24(39-30(32)38)15-14-23(6)31)34-26(35)12-8-7-10-20(3)18-22(5)25-16-13-21(4)29(37)40-25/h7-10,12-14,17-19,22,24-25,27H,11,15-16H2,1-6H3,(H2,32,38)(H,33,36)(H,34,35)/b10-7+,12-8-,17-9-,20-18+,23-14+
InChIKeyDHJRTGGYGCHAMO-NKRFAATFSA-N
MW576.13 g/mol
LogP5.10
Rot. Bonds14

About [(1Z,6E)-7-chloro-1-[[3-methyl-2-[[(2Z,4E,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-methyl-2-[[(2Z,4E,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 88857346) has the molecular formula C30H42ClN3O6 and a molecular weight of 576.13 g/mol. Its IUPAC name is [(1Z,6E)-7-chloro-1-[[3-methyl-2-[[(2Z,4E,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-methyl-2-[[(2Z,4E,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 CID88857346
Molecular FormulaC30H42ClN3O6
Molecular Weight576.13 g/mol
Exact Mass575.28
IUPAC Name[(1Z,6E)-7-chloro-1-[[3-methyl-2-[[(2Z,4E,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)OC1=O
InChIInChI=1S/C30H42ClN3O6/c1-19(2)27(28(36)33-17-9-11-24(39-30(32)38)15-14-23(6)31)34-26(35)12-8-7-10-20(3)18-22(5)25-16-13-21(4)29(37)40-25/h7-10,12-14,17-19,22,24-25,27H,11,15-16H2,1-6H3,(H2,32,38)(H,33,36)(H,34,35)/b10-7+,12-8-,17-9-,20-18+,23-14+
InChIKeyDHJRTGGYGCHAMO-NKRFAATFSA-N
XLogP5.10
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.13
LogP ≤ 55.10
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-methyl-2-[[(2Z,4E,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-methyl-2-[[(2Z,4E,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-methyl-2-[[(2Z,4E,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 88857346) is [(1Z,6E)-7-chloro-1-[[3-methyl-2-[[(2Z,4E,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-methyl-2-[[(2Z,4E,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-methyl-2-[[(2Z,4E,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)OC1=O.
What is the InChIKey of [(1Z,6E)-7-chloro-1-[[3-methyl-2-[[(2Z,4E,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 DHJRTGGYGCHAMO-NKRFAATFSA-N. The full InChI is InChI=1S/C30H42ClN3O6/c1-19(2)27(28(36)33-17-9-11-24(39-30(32)38)15-14-23(6)31)34-26(35)12-8-7-10-20(3)18-22(5)25-16-13-21(4)29(37)40-25/h7-10,12-14,17-19,22,24-25,27H,11,15-16H2,1-6H3,(H2,32,38)(H,33,36)(H,34,35)/b10-7+,12-8-,17-9-,20-18+,23-14+.
What are the key properties of [(1Z,6E)-7-chloro-1-[[3-methyl-2-[[(2Z,4E,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-methyl-2-[[(2Z,4E,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 576.13 g/mol, XLogP of 5.10, 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-[[3-methyl-2-[[(2Z,4E,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 88857346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).