(4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

C44H48N6O7 — CID 133074194

IUPAC(4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
SMILESCN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)CC(=O)N(Cc2ccccc2)CC1=O
InChIInChI=1S/C44H48N6O7/c1-48-28-39(51)46-35(23-31-12-4-2-5-13-31)30-57-38-19-9-8-18-36(38)43(55)47-37(24-41(53)50(29-42(48)54)26-32-14-6-3-7-15-32)44(56)45-25-33-16-10-17-34(22-33)27-49-21-11-20-40(49)52/h2-10,12-19,22,35,37H,11,20-21,23-30H2,1H3,(H,45,56)(H,46,51)(H,47,55)/t35-,37+/m1/s1
InChIKeyNMOKNMRNPKBWPS-BZFILIQBSA-N
MW772.90 g/mol
LogP3.22
Rot. Bonds9

About (4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

(4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133074194) has the molecular formula C44H48N6O7 and a molecular weight of 772.90 g/mol. Its IUPAC name is (4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.

Molecular Properties

Compound Name(4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
PubChem CID133074194
Molecular FormulaC44H48N6O7
Molecular Weight772.90 g/mol
Exact Mass772.36
IUPAC Name(4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
SMILESCN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)CC(=O)N(Cc2ccccc2)CC1=O
InChIInChI=1S/C44H48N6O7/c1-48-28-39(51)46-35(23-31-12-4-2-5-13-31)30-57-38-19-9-8-18-36(38)43(55)47-37(24-41(53)50(29-42(48)54)26-32-14-6-3-7-15-32)44(56)45-25-33-16-10-17-34(22-33)27-49-21-11-20-40(49)52/h2-10,12-19,22,35,37H,11,20-21,23-30H2,1H3,(H,45,56)(H,46,51)(H,47,55)/t35-,37+/m1/s1
InChIKeyNMOKNMRNPKBWPS-BZFILIQBSA-N
XLogP3.22
TPSA157.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.90
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(11S)-5,8-dimethyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075455
(7S,11S)-7-benzyl-6,9,13-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078752
(19S,24S)-19-benzyl-9-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,21,26-tetraoxo-2,17-dioxa-6,9,20,25-tetrazatricyclo[25.4.0.011,16]hentriaconta-1(31),11,13,15,27,29-hexaene-24-carboxamide
CID 133077218
(4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133078964
(7R,12S)-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133077036
(4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133075287
(4S,15S)-11-benzyl-N-[2-(2-fluorophenyl)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133074768
(4S,11S,17R)-17-benzyl-13-methyl-2,6,12,15-tetraoxo-N-(2-pyridin-4-ylethyl)-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133074386
(4S,13R,18S)-4-methyl-6,12,15,20-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-13-propan-2-yl-2-oxa-5,11,14,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
CID 133074315
(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077122
(8R,13S)-8-(2-methylpropyl)-7,10,15-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077204
(4S,11R,17R)-17-benzyl-N-[2-(4-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133075506

Frequently Asked Questions

What is the IUPAC name of (4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?
The IUPAC name of (4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (CID 133074194) is (4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.
What is the SMILES notation for (4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?
The canonical SMILES for (4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is CN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)CC(=O)N(Cc2ccccc2)CC1=O.
What is the InChIKey of (4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?
The InChIKey is NMOKNMRNPKBWPS-BZFILIQBSA-N. The full InChI is InChI=1S/C44H48N6O7/c1-48-28-39(51)46-35(23-31-12-4-2-5-13-31)30-57-38-19-9-8-18-36(38)43(55)47-37(24-41(53)50(29-42(48)54)26-32-14-6-3-7-15-32)44(56)45-25-33-16-10-17-34(22-33)27-49-21-11-20-40(49)52/h2-10,12-19,22,35,37H,11,20-21,23-30H2,1H3,(H,45,56)(H,46,51)(H,47,55)/t35-,37+/m1/s1.
What are the key properties of (4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?
(4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide has a molecular weight of 772.90 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,14S)-4,11-dibenzyl-8-methyl-6,9,12,16-tetraoxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is sourced from PubChem (CID 133074194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).