(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

C42H48N4O8 — CID 133075526

IUPAC(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
SMILESCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1OC
InChIInChI=1S/C42H48N4O8/c1-46-31(24-28-10-5-4-6-11-28)27-54-36-14-8-7-13-33(36)40(49)45-34(41(50)43-23-9-12-29-17-21-37(52-2)38(26-29)53-3)20-22-39(48)44-35(42(46)51)25-30-15-18-32(47)19-16-30/h4-8,10-11,13-19,21,26,31,34-35,47H,9,12,20,22-25,27H2,1-3H3,(H,43,50)(H,44,48)(H,45,49)/t31-,34+,35+/m1/s1
InChIKeyJOSWTSSZYUSVIG-ZMAQEQNXSA-N
MW736.87 g/mol
LogP4.23
Rot. Bonds11

About (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

(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 (PubChem CID 133075526) has the molecular formula C42H48N4O8 and a molecular weight of 736.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133075526
Molecular FormulaC42H48N4O8
Molecular Weight736.87 g/mol
Exact Mass736.35
IUPAC Name(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
SMILESCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1OC
InChIInChI=1S/C42H48N4O8/c1-46-31(24-28-10-5-4-6-11-28)27-54-36-14-8-7-13-33(36)40(49)45-34(41(50)43-23-9-12-29-17-21-37(52-2)38(26-29)53-3)20-22-39(48)44-35(42(46)51)25-30-15-18-32(47)19-16-30/h4-8,10-11,13-19,21,26,31,34-35,47H,9,12,20,22-25,27H2,1-3H3,(H,43,50)(H,44,48)(H,45,49)/t31-,34+,35+/m1/s1
InChIKeyJOSWTSSZYUSVIG-ZMAQEQNXSA-N
XLogP4.23
TPSA155.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.87
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(4S,12S)-4-benzyl-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-5-methyl-6,9,14-trioxospiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide
CID 133076795
(4R,7S,12S)-7-benzyl-N-[3-(3,4-dimethoxyphenyl)propyl]-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 133078459
(4R,7S,12S)-7-(3-amino-3-oxopropyl)-4-benzyl-5-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074514
(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
(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
(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
(4R,7S,12S)-4-benzyl-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-carboxylic acid
CID 133076363
(4R,11S)-4-benzyl-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-7,7-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078788
(4R,7S,12S)-4,7-dibenzyl-12-(4-ethylpiperazine-1-carbonyl)-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133074362
(7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076816
(4R,7R,11S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-methylpropyl)-6,9,13-trioxo-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074824
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N(C)[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)cc1OC.
What is the InChIKey of (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?
The InChIKey is JOSWTSSZYUSVIG-ZMAQEQNXSA-N. The full InChI is InChI=1S/C42H48N4O8/c1-46-31(24-28-10-5-4-6-11-28)27-54-36-14-8-7-13-33(36)40(49)45-34(41(50)43-23-9-12-29-17-21-37(52-2)38(26-29)53-3)20-22-39(48)44-35(42(46)51)25-30-15-18-32(47)19-16-30/h4-8,10-11,13-19,21,26,31,34-35,47H,9,12,20,22-25,27H2,1-3H3,(H,43,50)(H,44,48)(H,45,49)/t31-,34+,35+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 736.87 g/mol, XLogP of 4.23, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133075526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).