(3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione

C26H46N4O4 — CID 162649428

IUPAC(3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione
SMILESCC(C)CCC(=O)N1C/C=C/CN(CCC(C)C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C1
InChIInChI=1S/C26H46N4O4/c1-18(2)10-11-24(32)30-14-9-8-13-29(15-12-19(3)4)26(34)22(16-20(5)6)28-25(33)21(7)27-23(31)17-30/h8-9,18-22H,10-17H2,1-7H3,(H,27,31)(H,28,33)/b9-8+/t21-,22-/m0/s1
InChIKeyOIJVQMLCPZSNER-CSUCKJSKSA-N
MW478.68 g/mol
LogP2.73
Rot. Bonds8

About (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione

(3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione (PubChem CID 162649428) has the molecular formula C26H46N4O4 and a molecular weight of 478.68 g/mol. Its IUPAC name is (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione.

Molecular Properties

Compound Name(3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione
PubChem CID162649428
Molecular FormulaC26H46N4O4
Molecular Weight478.68 g/mol
Exact Mass478.35
IUPAC Name(3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione
SMILESCC(C)CCC(=O)N1C/C=C/CN(CCC(C)C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C1
InChIInChI=1S/C26H46N4O4/c1-18(2)10-11-24(32)30-14-9-8-13-29(15-12-19(3)4)26(34)22(16-20(5)6)28-25(33)21(7)27-23(31)17-30/h8-9,18-22H,10-17H2,1-7H3,(H,27,31)(H,28,33)/b9-8+/t21-,22-/m0/s1
InChIKeyOIJVQMLCPZSNER-CSUCKJSKSA-N
XLogP2.73
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.68
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione?
The IUPAC name of (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione (CID 162649428) is (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione.
What is the SMILES notation for (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione?
The canonical SMILES for (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione is CC(C)CCC(=O)N1C/C=C/CN(CCC(C)C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C1.
What is the InChIKey of (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione?
The InChIKey is OIJVQMLCPZSNER-CSUCKJSKSA-N. The full InChI is InChI=1S/C26H46N4O4/c1-18(2)10-11-24(32)30-14-9-8-13-29(15-12-19(3)4)26(34)22(16-20(5)6)28-25(33)21(7)27-23(31)17-30/h8-9,18-22H,10-17H2,1-7H3,(H,27,31)(H,28,33)/b9-8+/t21-,22-/m0/s1.
What are the key properties of (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione?
(3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione has a molecular weight of 478.68 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-10-(4-methylpentanoyl)-3-(2-methylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,8-trione is sourced from PubChem (CID 162649428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).