(12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide

C31H33N5O5 — CID 144603511

IUPAC(12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide
SMILESC[C@@H]1NC(=O)CCc2cccc(c2)-c2cncc(c2)CCC(C(=O)NCC(=O)C(=O)NCc2ccccc2)NC1=O
InChIInChI=1S/C31H33N5O5/c1-20-29(39)36-26(30(40)34-19-27(37)31(41)33-17-22-6-3-2-4-7-22)12-10-23-15-25(18-32-16-23)24-9-5-8-21(14-24)11-13-28(38)35-20/h2-9,14-16,18,20,26H,10-13,17,19H2,1H3,(H,33,41)(H,34,40)(H,35,38)(H,36,39)/t20-,26?/m0/s1
InChIKeyPFBJGISZSCGECJ-DQUNLGLBSA-N
MW555.64 g/mol
LogP1.62
Rot. Bonds6

About (12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide

(12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide (PubChem CID 144603511) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is (12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide.

Molecular Properties

Compound Name(12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide
PubChem CID144603511
Molecular FormulaC31H33N5O5
Molecular Weight555.64 g/mol
Exact Mass555.25
IUPAC Name(12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide
SMILESC[C@@H]1NC(=O)CCc2cccc(c2)-c2cncc(c2)CCC(C(=O)NCC(=O)C(=O)NCc2ccccc2)NC1=O
InChIInChI=1S/C31H33N5O5/c1-20-29(39)36-26(30(40)34-19-27(37)31(41)33-17-22-6-3-2-4-7-22)12-10-23-15-25(18-32-16-23)24-9-5-8-21(14-24)11-13-28(38)35-20/h2-9,14-16,18,20,26H,10-13,17,19H2,1H3,(H,33,41)(H,34,40)(H,35,38)(H,36,39)/t20-,26?/m0/s1
InChIKeyPFBJGISZSCGECJ-DQUNLGLBSA-N
XLogP1.62
TPSA146.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-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

12-methyl-N-[3-(methylamino)-2,3-dioxopropyl]-11,14-dioxo-10,13-diazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide
CID 123139360
N-benzyl-5-(3-fluorophenyl)pyridine-3-carboxamide
CID 42845762
3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906010
(2R)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 34687941
2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetate
CID 11902929
N-[(4-tert-butylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110793335
N-benzyl-4-[(5-oxopyrrolidine-2-carbonyl)amino]piperidine-1-carboxamide
CID 110821696
(2R)-N-benzylazetidine-2-carboxamide;hydrochloride
CID 130891385
N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 121122169
N-[3-(ethylaminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119438155
2-[3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]phenyl]acetic acid
CID 103803780
N-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110471718

Frequently Asked Questions

What is the IUPAC name of (12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide?
The IUPAC name of (12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide (CID 144603511) is (12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide.
What is the SMILES notation for (12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide?
The canonical SMILES for (12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide is C[C@@H]1NC(=O)CCc2cccc(c2)-c2cncc(c2)CCC(C(=O)NCC(=O)C(=O)NCc2ccccc2)NC1=O.
What is the InChIKey of (12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide?
The InChIKey is PFBJGISZSCGECJ-DQUNLGLBSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-20-29(39)36-26(30(40)34-19-27(37)31(41)33-17-22-6-3-2-4-7-22)12-10-23-15-25(18-32-16-23)24-9-5-8-21(14-24)11-13-28(38)35-20/h2-9,14-16,18,20,26H,10-13,17,19H2,1H3,(H,33,41)(H,34,40)(H,35,38)(H,36,39)/t20-,26?/m0/s1.
What are the key properties of (12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide?
(12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-N-[3-(benzylamino)-2,3-dioxopropyl]-12-methyl-11,14-dioxo-4,10,13-triazatricyclo[15.3.1.12,6]docosa-1(20),2,4,6(22),17(21),18-hexaene-9-carboxamide is sourced from PubChem (CID 144603511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).