[(Z)-4-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbut-3-enyl] carbamate

C28H41N3O7 — CID 166634303

IUPAC[(Z)-4-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbut-3-enyl] carbamate
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C(/C)CCOC(N)=O)C(C)(C)C)OC1=O
InChIInChI=1S/C28H41N3O7/c1-18(16-20(3)21-12-13-22(36-7)26(34)38-21)10-8-9-11-23(32)31-24(28(4,5)6)25(33)30-17-19(2)14-15-37-27(29)35/h8-11,13,16-17,20-21,24H,12,14-15H2,1-7H3,(H2,29,35)(H,30,33)(H,31,32)/b10-8-,11-9-,18-16+,19-17-/t20-,21-,24+/m0/s1
InChIKeyXXZKOKKTEVUKMG-WPDSWDMVSA-N
MW531.65 g/mol
LogP3.56
Rot. Bonds12

About [(Z)-4-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbut-3-enyl] carbamate

[(Z)-4-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbut-3-enyl] carbamate (PubChem CID 166634303) has the molecular formula C28H41N3O7 and a molecular weight of 531.65 g/mol. Its IUPAC name is [(Z)-4-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbut-3-enyl] carbamate.

Molecular Properties

Compound Name[(Z)-4-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbut-3-enyl] carbamate
PubChem CID166634303
Molecular FormulaC28H41N3O7
Molecular Weight531.65 g/mol
Exact Mass531.29
IUPAC Name[(Z)-4-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbut-3-enyl] carbamate
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C(/C)CCOC(N)=O)C(C)(C)C)OC1=O
InChIInChI=1S/C28H41N3O7/c1-18(16-20(3)21-12-13-22(36-7)26(34)38-21)10-8-9-11-23(32)31-24(28(4,5)6)25(33)30-17-19(2)14-15-37-27(29)35/h8-11,13,16-17,20-21,24H,12,14-15H2,1-7H3,(H2,29,35)(H,30,33)(H,31,32)/b10-8-,11-9-,18-16+,19-17-/t20-,21-,24+/m0/s1
InChIKeyXXZKOKKTEVUKMG-WPDSWDMVSA-N
XLogP3.56
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 53.56
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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbut-3-enyl] carbamate?
The IUPAC name of [(Z)-4-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbut-3-enyl] carbamate (CID 166634303) is [(Z)-4-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbut-3-enyl] carbamate.
What is the SMILES notation for [(Z)-4-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbut-3-enyl] carbamate?
The canonical SMILES for [(Z)-4-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbut-3-enyl] carbamate is COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C(/C)CCOC(N)=O)C(C)(C)C)OC1=O.
What is the InChIKey of [(Z)-4-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbut-3-enyl] carbamate?
The InChIKey is XXZKOKKTEVUKMG-WPDSWDMVSA-N. The full InChI is InChI=1S/C28H41N3O7/c1-18(16-20(3)21-12-13-22(36-7)26(34)38-21)10-8-9-11-23(32)31-24(28(4,5)6)25(33)30-17-19(2)14-15-37-27(29)35/h8-11,13,16-17,20-21,24H,12,14-15H2,1-7H3,(H2,29,35)(H,30,33)(H,31,32)/b10-8-,11-9-,18-16+,19-17-/t20-,21-,24+/m0/s1.
What are the key properties of [(Z)-4-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbut-3-enyl] carbamate?
[(Z)-4-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbut-3-enyl] carbamate has a molecular weight of 531.65 g/mol, XLogP of 3.56, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylbut-3-enyl] carbamate is sourced from PubChem (CID 166634303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).