(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

C37H46N4O7 — CID 133078459

IUPAC(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
SMILESCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)cc1OC
InChIInChI=1S/C37H46N4O7/c1-24(2)30-23-48-31-15-9-8-14-27(31)35(43)40-28(36(44)38-20-10-13-26-16-18-32(46-3)33(22-26)47-4)17-19-34(42)39-29(37(45)41-30)21-25-11-6-5-7-12-25/h5-9,11-12,14-16,18,22,24,28-30H,10,13,17,19-21,23H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)(H,41,45)/t28-,29-,30-/m0/s1
InChIKeyBNXBTZOJWHSJEL-DTXPUJKBSA-N
MW658.80 g/mol
LogP3.59
Rot. Bonds10

About (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

(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 (PubChem CID 133078459) has the molecular formula C37H46N4O7 and a molecular weight of 658.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133078459
Molecular FormulaC37H46N4O7
Molecular Weight658.80 g/mol
Exact Mass658.34
IUPAC Name(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
SMILESCOc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)cc1OC
InChIInChI=1S/C37H46N4O7/c1-24(2)30-23-48-31-15-9-8-14-27(31)35(43)40-28(36(44)38-20-10-13-26-16-18-32(46-3)33(22-26)47-4)17-19-34(42)39-29(37(45)41-30)21-25-11-6-5-7-12-25/h5-9,11-12,14-16,18,22,24,28-30H,10,13,17,19-21,23H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)(H,41,45)/t28-,29-,30-/m0/s1
InChIKeyBNXBTZOJWHSJEL-DTXPUJKBSA-N
XLogP3.59
TPSA144.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.80
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 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

(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
(4R,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide
CID 133074022
(4R,7S,12S)-N-[4-(dimethylamino)butyl]-7-(hydroxymethyl)-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 133074244
(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
(4R,7S,12S)-N-[2-(diethylamino)ethyl]-7-(2-methylpropyl)-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 155991394
(4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-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 133076044
(4S,7R,12S)-N-[3-(dimethylamino)propyl]-6,9,14-trioxo-4,7-di(propan-2-yl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075225
(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
(4S,7R,14S)-N-[3-(3,4-dimethoxyphenyl)propyl]-4,10,10-trimethyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074516
(4R,7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155991396
(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
(7S,11S)-7-benzyl-N-[3-(3-methoxyphenyl)propyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076505

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCCNC(=O)[C@@H]2CCC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(C)C)COc3ccccc3C(=O)N2)cc1OC.
What is the InChIKey of (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?
The InChIKey is BNXBTZOJWHSJEL-DTXPUJKBSA-N. The full InChI is InChI=1S/C37H46N4O7/c1-24(2)30-23-48-31-15-9-8-14-27(31)35(43)40-28(36(44)38-20-10-13-26-16-18-32(46-3)33(22-26)47-4)17-19-34(42)39-29(37(45)41-30)21-25-11-6-5-7-12-25/h5-9,11-12,14-16,18,22,24,28-30H,10,13,17,19-21,23H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)(H,41,45)/t28-,29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 658.80 g/mol, XLogP of 3.59, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133078459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).