[(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate

C33H48ClN3O7S — CID 146177265

IUPAC[(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate
SMILESCOC1=CCC(C/C=C(C)/C=C\C=C/C(=O)NC(C(=O)N/C=C\CC(C/C=C(\C)Cl)OC(=O)NCCCS)C(C)(C)C)OC1=O
InChIInChI=1S/C33H48ClN3O7S/c1-23(14-16-26-18-19-27(42-6)31(40)43-26)11-7-8-13-28(38)37-29(33(3,4)5)30(39)35-20-9-12-25(17-15-24(2)34)44-32(41)36-21-10-22-45/h7-9,11,13-15,19-20,25-26,29,45H,10,12,16-18,21-22H2,1-6H3,(H,35,39)(H,36,41)(H,37,38)/b11-7-,13-8-,20-9-,23-14+,24-15+
InChIKeyGJYOQILEMTZDHS-WOUIGOHASA-N
MW666.28 g/mol
LogP5.78
Rot. Bonds17

About [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate

[(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate (PubChem CID 146177265) has the molecular formula C33H48ClN3O7S and a molecular weight of 666.28 g/mol. Its IUPAC name is [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate.

Molecular Properties

Compound Name[(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate
PubChem CID146177265
Molecular FormulaC33H48ClN3O7S
Molecular Weight666.28 g/mol
Exact Mass665.29
IUPAC Name[(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate
SMILESCOC1=CCC(C/C=C(C)/C=C\C=C/C(=O)NC(C(=O)N/C=C\CC(C/C=C(\C)Cl)OC(=O)NCCCS)C(C)(C)C)OC1=O
InChIInChI=1S/C33H48ClN3O7S/c1-23(14-16-26-18-19-27(42-6)31(40)43-26)11-7-8-13-28(38)37-29(33(3,4)5)30(39)35-20-9-12-25(17-15-24(2)34)44-32(41)36-21-10-22-45/h7-9,11,13-15,19-20,25-26,29,45H,10,12,16-18,21-22H2,1-6H3,(H,35,39)(H,36,41)(H,37,38)/b11-7-,13-8-,20-9-,23-14+,24-15+
InChIKeyGJYOQILEMTZDHS-WOUIGOHASA-N
XLogP5.78
TPSA132.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.28
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate?
The IUPAC name of [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate (CID 146177265) is [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate.
What is the SMILES notation for [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate?
The canonical SMILES for [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate is COC1=CCC(C/C=C(C)/C=C\C=C/C(=O)NC(C(=O)N/C=C\CC(C/C=C(\C)Cl)OC(=O)NCCCS)C(C)(C)C)OC1=O.
What is the InChIKey of [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate?
The InChIKey is GJYOQILEMTZDHS-WOUIGOHASA-N. The full InChI is InChI=1S/C33H48ClN3O7S/c1-23(14-16-26-18-19-27(42-6)31(40)43-26)11-7-8-13-28(38)37-29(33(3,4)5)30(39)35-20-9-12-25(17-15-24(2)34)44-32(41)36-21-10-22-45/h7-9,11,13-15,19-20,25-26,29,45H,10,12,16-18,21-22H2,1-6H3,(H,35,39)(H,36,41)(H,37,38)/b11-7-,13-8-,20-9-,23-14+,24-15+.
What are the key properties of [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate?
[(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate has a molecular weight of 666.28 g/mol, XLogP of 5.78, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,6E)-7-chloro-1-[[2-[[(2Z,4Z,6E)-8-(5-methoxy-6-oxo-2,3-dihydropyran-2-yl)-6-methylocta-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-(3-sulfanylpropyl)carbamate is sourced from PubChem (CID 146177265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).