(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

C36H40ClN5O7 — CID 133076054

IUPAC(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
SMILESCN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)cc2)CC(=O)N2CCC[C@@H]2C1=O
InChIInChI=1S/C36H40ClN5O7/c1-41-22-32(43)39-26(20-24-8-3-2-4-9-24)23-49-31-12-6-5-10-28(31)34(45)40-29(21-33(44)42-18-7-11-30(42)36(41)47)35(46)38-17-19-48-27-15-13-25(37)14-16-27/h2-6,8-10,12-16,26,29-30H,7,11,17-23H2,1H3,(H,38,46)(H,39,43)(H,40,45)/t26-,29+,30-/m1/s1
InChIKeyAYBJEPQLKNNHRR-JJZPZGAKSA-N
MW690.20 g/mol
LogP2.59
Rot. Bonds7

About (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

(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 (PubChem CID 133076054) has the molecular formula C36H40ClN5O7 and a molecular weight of 690.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133076054
Molecular FormulaC36H40ClN5O7
Molecular Weight690.20 g/mol
Exact Mass689.26
IUPAC Name(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
SMILESCN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)cc2)CC(=O)N2CCC[C@@H]2C1=O
InChIInChI=1S/C36H40ClN5O7/c1-41-22-32(43)39-26(20-24-8-3-2-4-9-24)23-49-31-12-6-5-10-28(31)34(45)40-29(21-33(44)42-18-7-11-30(42)36(41)47)35(46)38-17-19-48-27-15-13-25(37)14-16-27/h2-6,8-10,12-16,26,29-30H,7,11,17-23H2,1H3,(H,38,46)(H,39,43)(H,40,45)/t26-,29+,30-/m1/s1
InChIKeyAYBJEPQLKNNHRR-JJZPZGAKSA-N
XLogP2.59
TPSA146.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.20
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 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,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
(4R,12S)-N-[2-(4-chlorophenoxy)ethyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076714
(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
(4S,10S,15S)-N-[2-(4-fluorophenoxy)ethyl]-8-methyl-4-(2-methylpropyl)-6,9,12,17-tetraoxo-10-phenyl-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133074550
(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,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,12S)-4-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-5,8-dimethyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078821
(7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078867
(4R,7S,12S)-4-benzyl-N-[2-(4-fluorophenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076043

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC(=O)N[C@H](Cc2ccccc2)COc2ccccc2C(=O)N[C@H](C(=O)NCCOc2ccc(Cl)cc2)CC(=O)N2CCC[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is AYBJEPQLKNNHRR-JJZPZGAKSA-N. The full InChI is InChI=1S/C36H40ClN5O7/c1-41-22-32(43)39-26(20-24-8-3-2-4-9-24)23-49-31-12-6-5-10-28(31)34(45)40-29(21-33(44)42-18-7-11-30(42)36(41)47)35(46)38-17-19-48-27-15-13-25(37)14-16-27/h2-6,8-10,12-16,26,29-30H,7,11,17-23H2,1H3,(H,38,46)(H,39,43)(H,40,45)/t26-,29+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 690.20 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133076054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).