(7S,12S)-7-benzyl-5-butyl-N-[(2-chlorophenyl)methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C34H39ClN4O5 — CID 155999034

IUPAC(7S,12S)-7-benzyl-5-butyl-N-[(2-chlorophenyl)methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccccc2Cl)CCC(=O)N[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C34H39ClN4O5/c1-2-3-19-39-20-21-44-30-16-10-8-14-26(30)32(41)38-28(33(42)36-23-25-13-7-9-15-27(25)35)17-18-31(40)37-29(34(39)43)22-24-11-5-4-6-12-24/h4-16,28-29H,2-3,17-23H2,1H3,(H,36,42)(H,37,40)(H,38,41)/t28-,29-/m0/s1
InChIKeyVDNDTDSWANONJM-VMPREFPWSA-N
MW619.16 g/mol
LogP4.28
Rot. Bonds8

About (7S,12S)-7-benzyl-5-butyl-N-[(2-chlorophenyl)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-benzyl-5-butyl-N-[(2-chlorophenyl)methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 155999034) has the molecular formula C34H39ClN4O5 and a molecular weight of 619.16 g/mol. Its IUPAC name is (7S,12S)-7-benzyl-5-butyl-N-[(2-chlorophenyl)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-benzyl-5-butyl-N-[(2-chlorophenyl)methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
PubChem CID155999034
Molecular FormulaC34H39ClN4O5
Molecular Weight619.16 g/mol
Exact Mass618.26
IUPAC Name(7S,12S)-7-benzyl-5-butyl-N-[(2-chlorophenyl)methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccccc2Cl)CCC(=O)N[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C34H39ClN4O5/c1-2-3-19-39-20-21-44-30-16-10-8-14-26(30)32(41)38-28(33(42)36-23-25-13-7-9-15-27(25)35)17-18-31(40)37-29(34(39)43)22-24-11-5-4-6-12-24/h4-16,28-29H,2-3,17-23H2,1H3,(H,36,42)(H,37,40)(H,38,41)/t28-,29-/m0/s1
InChIKeyVDNDTDSWANONJM-VMPREFPWSA-N
XLogP4.28
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.16
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7S,12S)-7-benzyl-5-butyl-N-[(2-chlorophenyl)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

(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
(7S,11S)-7-benzyl-5-butyl-6,9,13-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 155995966
(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
(7S,11S)-7-benzyl-5-ethyl-6,9,13-trioxo-N-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133080480
(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
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-(4-pyrrolidin-1-ylbutyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078876
(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
(7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080008
(7S,12S)-5-butyl-7-(2-methylpropyl)-6,9,14-trioxo-N-[2-(oxolan-2-ylmethoxy)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155995941
(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
(7S,11S)-7-benzyl-5-ethyl-11-(morpholine-4-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079595
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076662

Frequently Asked Questions

What is the IUPAC name of (7S,12S)-7-benzyl-5-butyl-N-[(2-chlorophenyl)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-benzyl-5-butyl-N-[(2-chlorophenyl)methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 155999034) is (7S,12S)-7-benzyl-5-butyl-N-[(2-chlorophenyl)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-benzyl-5-butyl-N-[(2-chlorophenyl)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-benzyl-5-butyl-N-[(2-chlorophenyl)methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is CCCCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCc2ccccc2Cl)CCC(=O)N[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (7S,12S)-7-benzyl-5-butyl-N-[(2-chlorophenyl)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 VDNDTDSWANONJM-VMPREFPWSA-N. The full InChI is InChI=1S/C34H39ClN4O5/c1-2-3-19-39-20-21-44-30-16-10-8-14-26(30)32(41)38-28(33(42)36-23-25-13-7-9-15-27(25)35)17-18-31(40)37-29(34(39)43)22-24-11-5-4-6-12-24/h4-16,28-29H,2-3,17-23H2,1H3,(H,36,42)(H,37,40)(H,38,41)/t28-,29-/m0/s1.
What are the key properties of (7S,12S)-7-benzyl-5-butyl-N-[(2-chlorophenyl)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-benzyl-5-butyl-N-[(2-chlorophenyl)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 619.16 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,12S)-7-benzyl-5-butyl-N-[(2-chlorophenyl)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 155999034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).