(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

C32H42N4O5 — CID 155998890

IUPAC(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
SMILESCN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NC2CCCC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C32H42N4O5/c1-36-19-11-2-3-12-20-41-28-18-10-9-17-25(28)30(38)35-26(31(39)33-24-15-7-8-16-24)22-29(37)34-27(32(36)40)21-23-13-5-4-6-14-23/h4-6,9-10,13-14,17-18,24,26-27H,2-3,7-8,11-12,15-16,19-22H2,1H3,(H,33,39)(H,34,37)(H,35,38)/t26-,27-/m0/s1
InChIKeyVKIUVYPADQVVCI-SVBPBHIXSA-N
MW562.71 g/mol
LogP3.37
Rot. Bonds4

About (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

(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 (PubChem CID 155998890) has the molecular formula C32H42N4O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155998890
Molecular FormulaC32H42N4O5
Molecular Weight562.71 g/mol
Exact Mass562.32
IUPAC Name(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
SMILESCN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NC2CCCC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C32H42N4O5/c1-36-19-11-2-3-12-20-41-28-18-10-9-17-25(28)30(38)35-26(31(39)33-24-15-7-8-16-24)22-29(37)34-27(32(36)40)21-23-13-5-4-6-14-23/h4-6,9-10,13-14,17-18,24,26-27H,2-3,7-8,11-12,15-16,19-22H2,1H3,(H,33,39)(H,34,37)(H,35,38)/t26-,27-/m0/s1
InChIKeyVKIUVYPADQVVCI-SVBPBHIXSA-N
XLogP3.37
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998874
(11S,16S)-11-benzyl-N-cyclopentyl-9,12-dimethyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998892
(11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
CID 155998840
(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
(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
(11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998844
(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
(11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
CID 155998971
(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
(11S,15S)-9-methyl-11-(2-methylpropyl)-10,13,17-trioxo-N-propyl-2-oxa-9,12,16-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 155998831
(11S,16S)-11-[(4-hydroxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998979
(7S,11S)-7-benzyl-5-ethyl-6,9,13-trioxo-N-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133080480

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCCCCCOc2ccccc2C(=O)N[C@H](C(=O)NC2CCCC2)CC(=O)N[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (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?
The InChIKey is VKIUVYPADQVVCI-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H42N4O5/c1-36-19-11-2-3-12-20-41-28-18-10-9-17-25(28)30(38)35-26(31(39)33-24-15-7-8-16-24)22-29(37)34-27(32(36)40)21-23-13-5-4-6-14-23/h4-6,9-10,13-14,17-18,24,26-27H,2-3,7-8,11-12,15-16,19-22H2,1H3,(H,33,39)(H,34,37)(H,35,38)/t26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 562.71 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155998890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).