(7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C32H36N4O6 — CID 133076505

IUPAC(7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCOc1cccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCOc3ccccc3C(=O)N2)c1
InChIInChI=1S/C32H36N4O6/c1-41-24-13-7-11-22(19-24)12-8-16-33-32(40)27-21-29(37)35-26(20-23-9-3-2-4-10-23)31(39)34-17-18-42-28-15-6-5-14-25(28)30(38)36-27/h2-7,9-11,13-15,19,26-27H,8,12,16-18,20-21H2,1H3,(H,33,40)(H,34,39)(H,35,37)(H,36,38)/t26-,27-/m0/s1
InChIKeyVSWIRLIFAFXLJP-SVBPBHIXSA-N
MW572.66 g/mol
LogP2.17
Rot. Bonds8

About (7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133076505) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is (7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

Compound Name(7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
PubChem CID133076505
Molecular FormulaC32H36N4O6
Molecular Weight572.66 g/mol
Exact Mass572.26
IUPAC Name(7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCOc1cccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCOc3ccccc3C(=O)N2)c1
InChIInChI=1S/C32H36N4O6/c1-41-24-13-7-11-22(19-24)12-8-16-33-32(40)27-21-29(37)35-26(20-23-9-3-2-4-10-23)31(39)34-17-18-42-28-15-6-5-14-25(28)30(38)36-27/h2-7,9-11,13-15,19,26-27H,8,12,16-18,20-21H2,1H3,(H,33,40)(H,34,39)(H,35,37)(H,36,38)/t26-,27-/m0/s1
InChIKeyVSWIRLIFAFXLJP-SVBPBHIXSA-N
XLogP2.17
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The IUPAC name of (7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133076505) is (7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.
What is the SMILES notation for (7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The canonical SMILES for (7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is COc1cccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCOc3ccccc3C(=O)N2)c1.
What is the InChIKey of (7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The InChIKey is VSWIRLIFAFXLJP-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-41-24-13-7-11-22(19-24)12-8-16-33-32(40)27-21-29(37)35-26(20-23-9-3-2-4-10-23)31(39)34-17-18-42-28-15-6-5-14-25(28)30(38)36-27/h2-7,9-11,13-15,19,26-27H,8,12,16-18,20-21H2,1H3,(H,33,40)(H,34,39)(H,35,37)(H,36,38)/t26-,27-/m0/s1.
What are the key properties of (7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
(7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 572.66 g/mol, XLogP of 2.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133076505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).