[(1Z,6Z)-1-[[3,3-dimethyl-2-[[(2Z,4Z,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

C31H45N3O6 — CID 88857345

IUPAC[(1Z,6Z)-1-[[3,3-dimethyl-2-[[(2Z,4Z,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
SMILESC/C=C\CC(C/C=C\NC(=O)C(NC(=O)/C=C\C=C/C(C)=C/C(C)C1CC=C(C)C(=O)O1)C(C)(C)C)OC(N)=O
InChIInChI=1S/C31H45N3O6/c1-8-9-14-24(39-30(32)38)15-12-19-33-28(36)27(31(5,6)7)34-26(35)16-11-10-13-21(2)20-23(4)25-18-17-22(3)29(37)40-25/h8-13,16-17,19-20,23-25,27H,14-15,18H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+
InChIKeyQCKDKTVLHWDIGX-PXRLQDPJSA-N
MW555.72 g/mol
LogP4.92
Rot. Bonds13

About [(1Z,6Z)-1-[[3,3-dimethyl-2-[[(2Z,4Z,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,6Z)-1-[[3,3-dimethyl-2-[[(2Z,4Z,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 88857345) has the molecular formula C31H45N3O6 and a molecular weight of 555.72 g/mol. Its IUPAC name is [(1Z,6Z)-1-[[3,3-dimethyl-2-[[(2Z,4Z,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,6Z)-1-[[3,3-dimethyl-2-[[(2Z,4Z,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 CID88857345
Molecular FormulaC31H45N3O6
Molecular Weight555.72 g/mol
Exact Mass555.33
IUPAC Name[(1Z,6Z)-1-[[3,3-dimethyl-2-[[(2Z,4Z,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
SMILESC/C=C\CC(C/C=C\NC(=O)C(NC(=O)/C=C\C=C/C(C)=C/C(C)C1CC=C(C)C(=O)O1)C(C)(C)C)OC(N)=O
InChIInChI=1S/C31H45N3O6/c1-8-9-14-24(39-30(32)38)15-12-19-33-28(36)27(31(5,6)7)34-26(35)16-11-10-13-21(2)20-23(4)25-18-17-22(3)29(37)40-25/h8-13,16-17,19-20,23-25,27H,14-15,18H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+
InChIKeyQCKDKTVLHWDIGX-PXRLQDPJSA-N
XLogP4.92
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 [(1Z,6Z)-1-[[3,3-dimethyl-2-[[(2Z,4Z,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,6Z)-1-[[3,3-dimethyl-2-[[(2Z,4Z,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 88857345) is [(1Z,6Z)-1-[[3,3-dimethyl-2-[[(2Z,4Z,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,6Z)-1-[[3,3-dimethyl-2-[[(2Z,4Z,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,6Z)-1-[[3,3-dimethyl-2-[[(2Z,4Z,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 C/C=C\CC(C/C=C\NC(=O)C(NC(=O)/C=C\C=C/C(C)=C/C(C)C1CC=C(C)C(=O)O1)C(C)(C)C)OC(N)=O.
What is the InChIKey of [(1Z,6Z)-1-[[3,3-dimethyl-2-[[(2Z,4Z,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 QCKDKTVLHWDIGX-PXRLQDPJSA-N. The full InChI is InChI=1S/C31H45N3O6/c1-8-9-14-24(39-30(32)38)15-12-19-33-28(36)27(31(5,6)7)34-26(35)16-11-10-13-21(2)20-23(4)25-18-17-22(3)29(37)40-25/h8-13,16-17,19-20,23-25,27H,14-15,18H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+.
What are the key properties of [(1Z,6Z)-1-[[3,3-dimethyl-2-[[(2Z,4Z,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,6Z)-1-[[3,3-dimethyl-2-[[(2Z,4Z,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 555.72 g/mol, XLogP of 4.92, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,6Z)-1-[[3,3-dimethyl-2-[[(2Z,4Z,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 88857345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).