(3S,6S,12E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,9-trione

C29H46N4O3 — CID 162649535

IUPAC(3S,6S,12E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,9-trione
SMILESCC(C)CCN1C/C=C/CN(CCCc2ccccc2)C(=O)CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C1=O
InChIInChI=1S/C29H46N4O3/c1-22(2)15-19-33-17-10-9-16-32(18-11-14-25-12-7-6-8-13-25)27(34)21-30-24(5)28(35)31-26(29(33)36)20-23(3)4/h6-10,12-13,22-24,26,30H,11,14-21H2,1-5H3,(H,31,35)/b10-9+/t24-,26-/m0/s1
InChIKeyBXAJTXUAPHRUHR-PJOJRACHSA-N
MW498.71 g/mol
LogP3.40
Rot. Bonds9

About (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,9-trione

(3S,6S,12E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,9-trione (PubChem CID 162649535) has the molecular formula C29H46N4O3 and a molecular weight of 498.71 g/mol. Its IUPAC name is (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,9-trione.

Molecular Properties

Compound Name(3S,6S,12E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,9-trione
PubChem CID162649535
Molecular FormulaC29H46N4O3
Molecular Weight498.71 g/mol
Exact Mass498.36
IUPAC Name(3S,6S,12E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,9-trione
SMILESCC(C)CCN1C/C=C/CN(CCCc2ccccc2)C(=O)CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C1=O
InChIInChI=1S/C29H46N4O3/c1-22(2)15-19-33-17-10-9-16-32(18-11-14-25-12-7-6-8-13-25)27(34)21-30-24(5)28(35)31-26(29(33)36)20-23(3)4/h6-10,12-13,22-24,26,30H,11,14-21H2,1-5H3,(H,31,35)/b10-9+/t24-,26-/m0/s1
InChIKeyBXAJTXUAPHRUHR-PJOJRACHSA-N
XLogP3.40
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.71
LogP ≤ 53.40
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)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,9-trione?
The IUPAC name of (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,9-trione (CID 162649535) is (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,9-trione.
What is the SMILES notation for (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,9-trione?
The canonical SMILES for (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,9-trione is CC(C)CCN1C/C=C/CN(CCCc2ccccc2)C(=O)CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,9-trione?
The InChIKey is BXAJTXUAPHRUHR-PJOJRACHSA-N. The full InChI is InChI=1S/C29H46N4O3/c1-22(2)15-19-33-17-10-9-16-32(18-11-14-25-12-7-6-8-13-25)27(34)21-30-24(5)28(35)31-26(29(33)36)20-23(3)4/h6-10,12-13,22-24,26,30H,11,14-21H2,1-5H3,(H,31,35)/b10-9+/t24-,26-/m0/s1.
What are the key properties of (3S,6S,12E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,9-trione?
(3S,6S,12E)-6-methyl-1-(3-methylbutyl)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,9-trione has a molecular weight of 498.71 g/mol, XLogP of 3.40, 9 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)-3-(2-methylpropyl)-10-(3-phenylpropyl)-1,4,7,10-tetrazacyclotetradec-12-ene-2,5,9-trione is sourced from PubChem (CID 162649535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).