(7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

C28H34N4O6 — CID 133077249

IUPAC(7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCC[C@H]2CO)CC(=O)N[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C28H34N4O6/c1-31-14-15-38-24-12-6-5-11-21(24)26(35)30-23(28(37)32-13-7-10-20(32)18-33)17-25(34)29-22(27(31)36)16-19-8-3-2-4-9-19/h2-6,8-9,11-12,20,22-23,33H,7,10,13-18H2,1H3,(H,29,34)(H,30,35)/t20-,22-,23-/m0/s1
InChIKeyFEMOILBDODNZIV-PMVMPFDFSA-N
MW522.60 g/mol
LogP0.74
Rot. Bonds4

About (7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

(7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (PubChem CID 133077249) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is (7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.

Molecular Properties

Compound Name(7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
PubChem CID133077249
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Name(7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCC[C@H]2CO)CC(=O)N[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C28H34N4O6/c1-31-14-15-38-24-12-6-5-11-21(24)26(35)30-23(28(37)32-13-7-10-20(32)18-33)17-25(34)29-22(27(31)36)16-19-8-3-2-4-9-19/h2-6,8-9,11-12,20,22-23,33H,7,10,13-18H2,1H3,(H,29,34)(H,30,35)/t20-,22-,23-/m0/s1
InChIKeyFEMOILBDODNZIV-PMVMPFDFSA-N
XLogP0.74
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione with MolForge

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Related Compounds

(7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133076027
(7R,11S)-7-benzyl-5-methyl-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079789
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-pentan-3-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078451
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-(4-pyrrolidin-1-ylbutyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078876
(7R,11S)-11-(4-benzylpiperidine-1-carbonyl)-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078114
(11S,15S)-11-benzyl-N-cyclopentyl-9-methyl-10,13,17-trioxo-2-oxa-9,12,16-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 155998890
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076662
(7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 155992055
(7S,11S)-7-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-N,5-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075212
(7S,11S)-11-[3-(hydroxymethyl)piperidine-1-carbonyl]-5-methyl-7-(2-methylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133078463
(7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079595
(7S,11S)-7-benzyl-5-ethyl-11-(4-propan-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079739

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
The IUPAC name of (7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (CID 133077249) is (7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.
What is the SMILES notation for (7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
The canonical SMILES for (7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is CN1CCOc2ccccc2C(=O)N[C@H](C(=O)N2CCC[C@H]2CO)CC(=O)N[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
The InChIKey is FEMOILBDODNZIV-PMVMPFDFSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-31-14-15-38-24-12-6-5-11-21(24)26(35)30-23(28(37)32-13-7-10-20(32)18-33)17-25(34)29-22(27(31)36)16-19-8-3-2-4-9-19/h2-6,8-9,11-12,20,22-23,33H,7,10,13-18H2,1H3,(H,29,34)(H,30,35)/t20-,22-,23-/m0/s1.
What are the key properties of (7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?
(7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione has a molecular weight of 522.60 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is sourced from PubChem (CID 133077249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).