(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

C35H40N6O6 — CID 133074386

IUPAC(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
SMILESCN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccncc2)CC(=O)N2CCC[C@H]2C1=O
InChIInChI=1S/C35H40N6O6/c1-40-22-31(42)38-26(20-25-8-3-2-4-9-25)23-47-30-12-6-5-10-27(30)33(44)39-28(21-32(43)41-19-7-11-29(41)35(40)46)34(45)37-18-15-24-13-16-36-17-14-24/h2-6,8-10,12-14,16-17,26,28-29H,7,11,15,18-23H2,1H3,(H,37,45)(H,38,42)(H,39,44)/t26-,28+,29+/m1/s1
InChIKeyDNSTYXUXNLONDO-FGUUHEIUSA-N
MW640.74 g/mol
LogP1.50
Rot. Bonds6

About (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

(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 (PubChem CID 133074386) has the molecular formula C35H40N6O6 and a molecular weight of 640.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133074386
Molecular FormulaC35H40N6O6
Molecular Weight640.74 g/mol
Exact Mass640.30
IUPAC Name(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
SMILESCN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccncc2)CC(=O)N2CCC[C@H]2C1=O
InChIInChI=1S/C35H40N6O6/c1-40-22-31(42)38-26(20-25-8-3-2-4-9-25)23-47-30-12-6-5-10-27(30)33(44)39-28(21-32(43)41-19-7-11-29(41)35(40)46)34(45)37-18-15-24-13-16-36-17-14-24/h2-6,8-10,12-14,16-17,26,28-29H,7,11,15,18-23H2,1H3,(H,37,45)(H,38,42)(H,39,44)/t26-,28+,29+/m1/s1
InChIKeyDNSTYXUXNLONDO-FGUUHEIUSA-N
XLogP1.50
TPSA150.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.74
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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,11R,17R)-17-benzyl-N-[2-(4-chlorophenoxy)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 133076054
(4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide
CID 133074042
(4R,10S,14S)-4-benzyl-8,11-dimethyl-10-(2-methylpropyl)-6,9,12,16-tetraoxo-N-(4-pyrrolidin-1-ylbutyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074203
(4R,10S,14S)-4-benzyl-8,11-dimethyl-10-(2-methylpropyl)-N-(2-morpholin-4-ylethyl)-6,9,12,16-tetraoxo-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133072828
(7R,15S)-5-methyl-6,12,17-trioxo-N-(3-phenylpropyl)-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide
CID 133074535
(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
(4R,11S)-4-benzyl-7,7-dimethyl-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074917
(4R,7S,11S)-4-benzyl-6,9,13-trioxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076144
(4R,7S,11S)-4-benzyl-7-[(1R)-1-hydroxyethyl]-6,9,13-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133079900
(7S,11S)-7-[(2S)-butan-2-yl]-6,9,13-trioxo-N-(2-pyridin-4-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 155991118

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccncc2)CC(=O)N2CCC[C@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is DNSTYXUXNLONDO-FGUUHEIUSA-N. The full InChI is InChI=1S/C35H40N6O6/c1-40-22-31(42)38-26(20-25-8-3-2-4-9-25)23-47-30-12-6-5-10-27(30)33(44)39-28(21-32(43)41-19-7-11-29(41)35(40)46)34(45)37-18-15-24-13-16-36-17-14-24/h2-6,8-10,12-14,16-17,26,28-29H,7,11,15,18-23H2,1H3,(H,37,45)(H,38,42)(H,39,44)/t26-,28+,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 640.74 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133074386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).