(4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide

C29H39N5O5 — CID 133077479

IUPAC(4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
SMILESCC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccn2)CCC(=O)NC(C)(C)CC(=O)N1
InChIInChI=1S/C29H39N5O5/c1-19(2)23-18-39-24-11-6-5-10-21(24)27(37)33-22(28(38)31-16-14-20-9-7-8-15-30-20)12-13-25(35)34-29(3,4)17-26(36)32-23/h5-11,15,19,22-23H,12-14,16-18H2,1-4H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/t22-,23-/m0/s1
InChIKeyPILAZXXXNSHEOF-GOTSBHOMSA-N
MW537.66 g/mol
LogP2.14
Rot. Bonds5

About (4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide

(4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide (PubChem CID 133077479) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is (4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide.

Molecular Properties

Compound Name(4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
PubChem CID133077479
Molecular FormulaC29H39N5O5
Molecular Weight537.66 g/mol
Exact Mass537.30
IUPAC Name(4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
SMILESCC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccn2)CCC(=O)NC(C)(C)CC(=O)N1
InChIInChI=1S/C29H39N5O5/c1-19(2)23-18-39-24-11-6-5-10-21(24)27(37)33-22(28(38)31-16-14-20-9-7-8-15-30-20)12-13-25(35)34-29(3,4)17-26(36)32-23/h5-11,15,19,22-23H,12-14,16-18H2,1-4H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/t22-,23-/m0/s1
InChIKeyPILAZXXXNSHEOF-GOTSBHOMSA-N
XLogP2.14
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-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)-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,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133079961
(4R,7S,12S)-7-benzyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078264
(7S,12S)-7-(2-methylpropyl)-6,9,14-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133079885
(4R,11S)-4-benzyl-7,7-dimethyl-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074917
(4R,7S,11S)-4-benzyl-6,9,13-trioxo-7-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076144
(4R,13S)-6,10,15-trioxo-N-(2-piperidin-1-ylethyl)-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133076155
(7R,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-(2-pyridin-2-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077143
(4R,13S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,10,15-trioxo-4-propan-2-yl-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133075770
(4R,12S)-N-[4-(dimethylamino)butyl]-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 133076726
(4R,12S)-8-methyl-6,9,14-trioxo-4-propan-2-yl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076133
(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

Frequently Asked Questions

What is the IUPAC name of (4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?
The IUPAC name of (4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide (CID 133077479) is (4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide.
What is the SMILES notation for (4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?
The canonical SMILES for (4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide is CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCCc2ccccn2)CCC(=O)NC(C)(C)CC(=O)N1.
What is the InChIKey of (4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?
The InChIKey is PILAZXXXNSHEOF-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-19(2)23-18-39-24-11-6-5-10-21(24)27(37)33-22(28(38)31-16-14-20-9-7-8-15-30-20)12-13-25(35)34-29(3,4)17-26(36)32-23/h5-11,15,19,22-23H,12-14,16-18H2,1-4H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/t22-,23-/m0/s1.
What are the key properties of (4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide?
(4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,13S)-8,8-dimethyl-6,10,15-trioxo-4-propan-2-yl-N-(2-pyridin-2-ylethyl)-2-oxa-5,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide is sourced from PubChem (CID 133077479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).