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

C28H40ClN3O6 — CID 58139579

IUPAC[(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6S)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate
SMILESCC1=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/C28H40ClN3O6/c1-18(22-16-13-19(2)26(35)38-22)10-7-8-12-23(33)32-24(28(4,5)6)25(34)31-17-9-11-21(37-27(30)36)15-14-20(3)29/h7-10,12-14,17-18,21-22,24H,11,15-16H2,1-6H3,(H2,30,36)(H,31,34)(H,32,33)/b10-7-,12-8-,17-9-,20-14+/t18-,21+,22-,24+/m0/s1
InChIKeyOPZZKSZJQSTHCO-UUKFDDQPSA-N
MW550.10 g/mol
LogP4.54
Rot. Bonds12

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

[(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6S)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate (PubChem CID 58139579) has the molecular formula C28H40ClN3O6 and a molecular weight of 550.10 g/mol. Its IUPAC name is [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6S)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate.

Molecular Properties

Compound Name[(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6S)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate
PubChem CID58139579
Molecular FormulaC28H40ClN3O6
Molecular Weight550.10 g/mol
Exact Mass549.26
IUPAC Name[(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6S)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate
SMILESCC1=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/C28H40ClN3O6/c1-18(22-16-13-19(2)26(35)38-22)10-7-8-12-23(33)32-24(28(4,5)6)25(34)31-17-9-11-21(37-27(30)36)15-14-20(3)29/h7-10,12-14,17-18,21-22,24H,11,15-16H2,1-6H3,(H2,30,36)(H,31,34)(H,32,33)/b10-7-,12-8-,17-9-,20-14+/t18-,21+,22-,24+/m0/s1
InChIKeyOPZZKSZJQSTHCO-UUKFDDQPSA-N
XLogP4.54
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.10
LogP ≤ 54.54
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,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6S)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]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,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6S)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The IUPAC name of [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6S)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate (CID 58139579) is [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6S)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate.
What is the SMILES notation for [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6S)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The canonical SMILES for [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6S)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate is CC1=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)-3,3-dimethyl-2-[[(2Z,4Z,6S)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The InChIKey is OPZZKSZJQSTHCO-UUKFDDQPSA-N. The full InChI is InChI=1S/C28H40ClN3O6/c1-18(22-16-13-19(2)26(35)38-22)10-7-8-12-23(33)32-24(28(4,5)6)25(34)31-17-9-11-21(37-27(30)36)15-14-20(3)29/h7-10,12-14,17-18,21-22,24H,11,15-16H2,1-6H3,(H2,30,36)(H,31,34)(H,32,33)/b10-7-,12-8-,17-9-,20-14+/t18-,21+,22-,24+/m0/s1.
What are the key properties of [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6S)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate?
[(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6S)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate has a molecular weight of 550.10 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6S)-6-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]hepta-2,4-dienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] carbamate is sourced from PubChem (CID 58139579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).