(2S,11S)-11-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C29H32N4O3 — CID 59415559

IUPAC(2S,11S)-11-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C)c1ccc2ccccc2c1)C3
InChIInChI=1S/C29H32N4O3/c1-17(21-12-11-19-7-4-5-8-22(19)15-21)31-28(35)25-16-23-10-6-9-20-13-14-24(29(36)33(25)26(20)23)32-27(34)18(2)30-3/h4-12,15,17-18,24-25,30H,13-14,16H2,1-3H3,(H,31,35)(H,32,34)/t17-,18+,24+,25+/m1/s1
InChIKeyKKBCWRJQRZEORE-GXZJQHSTSA-N
MW484.60 g/mol
LogP3.01
Rot. Bonds6

About (2S,11S)-11-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S,11S)-11-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 59415559) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID59415559
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name(2S,11S)-11-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C)c1ccc2ccccc2c1)C3
InChIInChI=1S/C29H32N4O3/c1-17(21-12-11-19-7-4-5-8-22(19)15-21)31-28(35)25-16-23-10-6-9-20-13-14-24(29(36)33(25)26(20)23)32-27(34)18(2)30-3/h4-12,15,17-18,24-25,30H,13-14,16H2,1-3H3,(H,31,35)(H,32,34)/t17-,18+,24+,25+/m1/s1
InChIKeyKKBCWRJQRZEORE-GXZJQHSTSA-N
XLogP3.01
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,11S)-11-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 68762301
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)-2-(methylamino)-N-[(3S)-1-(naphthalen-2-ylmethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 72712334
(2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
CID 155317578
(2S,11S)-11-[[(2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
CID 155317295
(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 102246666
(2S)-1-methyl-N-[(1R)-1-naphthalen-2-ylethyl]pyrrolidine-2-carboxamide
CID 90114971
(2S,11S)-11-benzamido-N-[(1Z,2S)-1-(carbamoylhydrazinylidene)butan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 90988871
(2S,11S)-11-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
CID 155317559
(2S)-N-[(3S)-1-[(7-bromonaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide
CID 72948552
(3S,6S,8aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 147714118
(2S,11S)-11-[[(2S)-2-benzamido-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155326135

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of (2S,11S)-11-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 59415559) is (2S,11S)-11-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-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-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for (2S,11S)-11-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C)c1ccc2ccccc2c1)C3.
What is the InChIKey of (2S,11S)-11-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is KKBCWRJQRZEORE-GXZJQHSTSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-17(21-12-11-19-7-4-5-8-22(19)15-21)31-28(35)25-16-23-10-6-9-20-13-14-24(29(36)33(25)26(20)23)32-27(34)18(2)30-3/h4-12,15,17-18,24-25,30H,13-14,16H2,1-3H3,(H,31,35)(H,32,34)/t17-,18+,24+,25+/m1/s1.
What are the key properties of (2S,11S)-11-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
(2S,11S)-11-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(1R)-1-naphthalen-2-ylethyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 59415559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).