(2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C32H44N4O4 — CID 10187472

IUPAC(2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCCC[C@H](C(N)=O)[C@H](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1ccc(OC)cc1)C3)CC(C)C
InChIInChI=1S/C32H44N4O4/c1-5-7-26(30(33)37)24(16-20(2)3)19-34-27-15-12-22-8-6-9-23-17-28(36(29(22)23)32(27)39)31(38)35-18-21-10-13-25(40-4)14-11-21/h6,8-11,13-14,20,24,26-28,34H,5,7,12,15-19H2,1-4H3,(H2,33,37)(H,35,38)/t24-,26-,27-,28-/m0/s1
InChIKeyYVPULQNMLKVDLU-VNNZRSTGSA-N
MW548.73 g/mol
LogP3.74
Rot. Bonds13

About (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 10187472) has the molecular formula C32H44N4O4 and a molecular weight of 548.73 g/mol. Its IUPAC name is (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID10187472
Molecular FormulaC32H44N4O4
Molecular Weight548.73 g/mol
Exact Mass548.34
IUPAC Name(2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCCC[C@H](C(N)=O)[C@H](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1ccc(OC)cc1)C3)CC(C)C
InChIInChI=1S/C32H44N4O4/c1-5-7-26(30(33)37)24(16-20(2)3)19-34-27-15-12-22-8-6-9-23-17-28(36(29(22)23)32(27)39)31(38)35-18-21-10-13-25(40-4)14-11-21/h6,8-11,13-14,20,24,26-28,34H,5,7,12,15-19H2,1-4H3,(H2,33,37)(H,35,38)/t24-,26-,27-,28-/m0/s1
InChIKeyYVPULQNMLKVDLU-VNNZRSTGSA-N
XLogP3.74
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.73
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-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

(2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-12-oxo-N-propan-2-yl-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10227124
(2S,3R)-N'-[(2S,11S)-2-(benzylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-3-(2-methylpropyl)-2-propylbutanediamide
CID 59040919
(2S,11S)-N-[(4-chlorophenyl)methyl]-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155644014
(2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 90421373
(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-N-(pyrimidin-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10128179
11-[[2-[[2-(dimethylamino)acetyl]amino]-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 67960359
methyl (2R)-2-[[(2S,11S)-11-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]propanoate
CID 139416868
(2S,11S)-11-[[(3S)-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 139337685
(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3-hydroxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155317418
(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10127999
11-(3-methylpentanoylamino)-12-oxo-N-(1,3-thiazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 123281932
(2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 153411909

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 10187472) is (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.
What is the SMILES notation for (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is CCC[C@H](C(N)=O)[C@H](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1ccc(OC)cc1)C3)CC(C)C.
What is the InChIKey of (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is YVPULQNMLKVDLU-VNNZRSTGSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-5-7-26(30(33)37)24(16-20(2)3)19-34-27-15-12-22-8-6-9-23-17-28(36(29(22)23)32(27)39)31(38)35-18-21-10-13-25(40-4)14-11-21/h6,8-11,13-14,20,24,26-28,34H,5,7,12,15-19H2,1-4H3,(H2,33,37)(H,35,38)/t24-,26-,27-,28-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
(2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 548.73 g/mol, XLogP of 3.74, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2R,3S)-3-carbamoyl-2-(2-methylpropyl)hexyl]amino]-N-[(4-methoxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 10187472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).