[(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C38H62N2O5 — CID 58932216

IUPAC[(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)C(C)C1OC1CC(C)(C)/C=C/C=C(\C)C1OC(=O)CC(C)CCC(C)C(OC(=O)N2C[C@H]3C[C@@H]2CN3C)/C=C/C1C
InChIInChI=1S/C38H62N2O5/c1-11-25(3)29(7)36-33(43-36)21-38(8,9)18-12-13-27(5)35-28(6)16-17-32(26(4)15-14-24(2)19-34(41)45-35)44-37(42)40-23-30-20-31(40)22-39(30)10/h12-13,16-18,24-26,28-33,35-36H,11,14-15,19-23H2,1-10H3/b17-16+,18-12+,27-13+/t24?,25?,26?,28?,29?,30-,31-,32?,33?,35?,36?/m1/s1
InChIKeyNHDDUYLMQXMNAC-YNLDHBORSA-N
MW626.92 g/mol
LogP7.81
Rot. Bonds9

About [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

[(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58932216) has the molecular formula C38H62N2O5 and a molecular weight of 626.92 g/mol. Its IUPAC name is [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58932216
Molecular FormulaC38H62N2O5
Molecular Weight626.92 g/mol
Exact Mass626.47
IUPAC Name[(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)C(C)C1OC1CC(C)(C)/C=C/C=C(\C)C1OC(=O)CC(C)CCC(C)C(OC(=O)N2C[C@H]3C[C@@H]2CN3C)/C=C/C1C
InChIInChI=1S/C38H62N2O5/c1-11-25(3)29(7)36-33(43-36)21-38(8,9)18-12-13-27(5)35-28(6)16-17-32(26(4)15-14-24(2)19-34(41)45-35)44-37(42)40-23-30-20-31(40)22-39(30)10/h12-13,16-18,24-26,28-33,35-36H,11,14-15,19-23H2,1-10H3/b17-16+,18-12+,27-13+/t24?,25?,26?,28?,29?,30-,31-,32?,33?,35?,36?/m1/s1
InChIKeyNHDDUYLMQXMNAC-YNLDHBORSA-N
XLogP7.81
TPSA71.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.92
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 58932216) is [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCC(C)C(C)C1OC1CC(C)(C)/C=C/C=C(\C)C1OC(=O)CC(C)CCC(C)C(OC(=O)N2C[C@H]3C[C@@H]2CN3C)/C=C/C1C.
What is the InChIKey of [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NHDDUYLMQXMNAC-YNLDHBORSA-N. The full InChI is InChI=1S/C38H62N2O5/c1-11-25(3)29(7)36-33(43-36)21-38(8,9)18-12-13-27(5)35-28(6)16-17-32(26(4)15-14-24(2)19-34(41)45-35)44-37(42)40-23-30-20-31(40)22-39(30)10/h12-13,16-18,24-26,28-33,35-36H,11,14-15,19-23H2,1-10H3/b17-16+,18-12+,27-13+/t24?,25?,26?,28?,29?,30-,31-,32?,33?,35?,36?/m1/s1.
What are the key properties of [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
[(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 626.92 g/mol, XLogP of 7.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-[(2E,4E)-6,6-dimethyl-7-[3-(3-methylpentan-2-yl)oxiran-2-yl]hepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58932216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).