[(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]but-3-enyl] carbamate

C27H39N3O7 — CID 166628032

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]but-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\CCOC(N)=O)C(C)(C)C)OC1=O
InChIInChI=1S/C27H39N3O7/c1-18(17-19(2)20-13-14-21(35-6)25(33)37-20)11-7-8-12-22(31)30-23(27(3,4)5)24(32)29-15-9-10-16-36-26(28)34/h7-9,11-12,14-15,17,19-20,23H,10,13,16H2,1-6H3,(H2,28,34)(H,29,32)(H,30,31)/b11-7-,12-8-,15-9-,18-17+/t19-,20-,23+/m0/s1
InChIKeyZKNVQJKBPWZZDL-PZZXIKGESA-N
MW517.62 g/mol
LogP3.17
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]but-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]but-3-enyl] carbamate (PubChem CID 166628032) has the molecular formula C27H39N3O7 and a molecular weight of 517.62 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]but-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]but-3-enyl] carbamate
PubChem CID166628032
Molecular FormulaC27H39N3O7
Molecular Weight517.62 g/mol
Exact Mass517.28
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]but-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\CCOC(N)=O)C(C)(C)C)OC1=O
InChIInChI=1S/C27H39N3O7/c1-18(17-19(2)20-13-14-21(35-6)25(33)37-20)11-7-8-12-22(31)30-23(27(3,4)5)24(32)29-15-9-10-16-36-26(28)34/h7-9,11-12,14-15,17,19-20,23H,10,13,16H2,1-6H3,(H2,28,34)(H,29,32)(H,30,31)/b11-7-,12-8-,15-9-,18-17+/t19-,20-,23+/m0/s1
InChIKeyZKNVQJKBPWZZDL-PZZXIKGESA-N
XLogP3.17
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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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]but-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]but-3-enyl] carbamate (CID 166628032) 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]but-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]but-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]but-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\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]but-3-enyl] carbamate?
The InChIKey is ZKNVQJKBPWZZDL-PZZXIKGESA-N. The full InChI is InChI=1S/C27H39N3O7/c1-18(17-19(2)20-13-14-21(35-6)25(33)37-20)11-7-8-12-22(31)30-23(27(3,4)5)24(32)29-15-9-10-16-36-26(28)34/h7-9,11-12,14-15,17,19-20,23H,10,13,16H2,1-6H3,(H2,28,34)(H,29,32)(H,30,31)/b11-7-,12-8-,15-9-,18-17+/t19-,20-,23+/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]but-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]but-3-enyl] carbamate has a molecular weight of 517.62 g/mol, XLogP of 3.17, 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]but-3-enyl] carbamate is sourced from PubChem (CID 166628032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).