(7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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

C34H40N4O8 — CID 133076388

IUPAC(7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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
SMILESCOc1cc(C)ccc1OCCNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CCOc2ccccc2C(=O)N1
InChIInChI=1S/C34H40N4O8/c1-22-8-14-29(30(20-22)44-3)45-18-16-35-33(42)26-13-15-31(40)36-27(21-23-9-11-24(39)12-10-23)34(43)38(2)17-19-46-28-7-5-4-6-25(28)32(41)37-26/h4-12,14,20,26-27,39H,13,15-19,21H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)/t26-,27-/m0/s1
InChIKeyFCAIYMNMSJJUOX-SVBPBHIXSA-N
MW632.71 g/mol
LogP2.36
Rot. Bonds8

About (7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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

(7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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 (PubChem CID 133076388) has the molecular formula C34H40N4O8 and a molecular weight of 632.71 g/mol. Its IUPAC name is (7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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.

Molecular Properties

Compound Name(7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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
PubChem CID133076388
Molecular FormulaC34H40N4O8
Molecular Weight632.71 g/mol
Exact Mass632.28
IUPAC Name(7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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
SMILESCOc1cc(C)ccc1OCCNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CCOc2ccccc2C(=O)N1
InChIInChI=1S/C34H40N4O8/c1-22-8-14-29(30(20-22)44-3)45-18-16-35-33(42)26-13-15-31(40)36-27(21-23-9-11-24(39)12-10-23)34(43)38(2)17-19-46-28-7-5-4-6-25(28)32(41)37-26/h4-12,14,20,26-27,39H,13,15-19,21H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)/t26-,27-/m0/s1
InChIKeyFCAIYMNMSJJUOX-SVBPBHIXSA-N
XLogP2.36
TPSA155.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.71
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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 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

(7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)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 133075281
(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
(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
(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,12S)-5-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-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 133075128
(4R,7R,11S)-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074791
(7S,11S)-N-[3-(3,4-dimethoxyphenyl)propyl]-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078743
(4R,7S,12S)-4-benzyl-N-[3-(3,4-dimethoxyphenyl)propyl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075526
(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
(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
(7R,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[2-(2-propan-2-ylphenoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075405
(7R,12S)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078614

Frequently Asked Questions

What is the IUPAC name of (7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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?
The IUPAC name of (7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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 133076388) is (7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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.
What is the SMILES notation for (7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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?
The canonical SMILES for (7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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 is COc1cc(C)ccc1OCCNC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CCOc2ccccc2C(=O)N1.
What is the InChIKey of (7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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?
The InChIKey is FCAIYMNMSJJUOX-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H40N4O8/c1-22-8-14-29(30(20-22)44-3)45-18-16-35-33(42)26-13-15-31(40)36-27(21-23-9-11-24(39)12-10-23)34(43)38(2)17-19-46-28-7-5-4-6-25(28)32(41)37-26/h4-12,14,20,26-27,39H,13,15-19,21H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)/t26-,27-/m0/s1.
What are the key properties of (7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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?
(7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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 has a molecular weight of 632.71 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-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 is sourced from PubChem (CID 133076388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).