(7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid

C26H31N3O5 — CID 155317472

IUPAC(7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid
SMILESCc1cccc(C(=O)NC(C(=O)N[C@H]2CCc3ccn4c3C2C(=O)C[C@H](C(=O)O)C4)C(C)C)c1
InChIInChI=1S/C26H31N3O5/c1-14(2)22(28-24(31)17-6-4-5-15(3)11-17)25(32)27-19-8-7-16-9-10-29-13-18(26(33)34)12-20(30)21(19)23(16)29/h4-6,9-11,14,18-19,21-22H,7-8,12-13H2,1-3H3,(H,27,32)(H,28,31)(H,33,34)/t18-,19-,21?,22?/m0/s1
InChIKeyUKALFBWMMDNNFT-CDNGDFIJSA-N
MW465.55 g/mol
LogP2.44
Rot. Bonds6

About (7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid

(7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid (PubChem CID 155317472) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid.

Molecular Properties

Compound Name(7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid
PubChem CID155317472
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid
SMILESCc1cccc(C(=O)NC(C(=O)N[C@H]2CCc3ccn4c3C2C(=O)C[C@H](C(=O)O)C4)C(C)C)c1
InChIInChI=1S/C26H31N3O5/c1-14(2)22(28-24(31)17-6-4-5-15(3)11-17)25(32)27-19-8-7-16-9-10-29-13-18(26(33)34)12-20(30)21(19)23(16)29/h4-6,9-11,14,18-19,21-22H,7-8,12-13H2,1-3H3,(H,27,32)(H,28,31)(H,33,34)/t18-,19-,21?,22?/m0/s1
InChIKeyUKALFBWMMDNNFT-CDNGDFIJSA-N
XLogP2.44
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid with MolForge

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Related Compounds

(7S,11S)-7-[[2-[(4-methoxybenzoyl)amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid
CID 155317357
cis-(1S,3R)-3-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]cyclopentane-1-carboxylic acid
CID 120675496
7-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-9-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxamide
CID 140634923
N-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 112816379
N-[(2R)-1-[[(1S,2R,3R)-3-ethoxy-2-methoxycyclobutyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 124741877
N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46553767
N-[1-[[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 111661353
N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147508
5-(2,6-difluorophenoxy)-3-[[7-[(4-methoxyphenoxy)carbonylamino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carbonyl]amino]-4-oxopentanoic acid
CID 70080185
N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 78856876
(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
3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51148319

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid?
The IUPAC name of (7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid (CID 155317472) is (7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid.
What is the SMILES notation for (7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid?
The canonical SMILES for (7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid is Cc1cccc(C(=O)NC(C(=O)N[C@H]2CCc3ccn4c3C2C(=O)C[C@H](C(=O)O)C4)C(C)C)c1.
What is the InChIKey of (7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid?
The InChIKey is UKALFBWMMDNNFT-CDNGDFIJSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-14(2)22(28-24(31)17-6-4-5-15(3)11-17)25(32)27-19-8-7-16-9-10-29-13-18(26(33)34)12-20(30)21(19)23(16)29/h4-6,9-11,14,18-19,21-22H,7-8,12-13H2,1-3H3,(H,27,32)(H,28,31)(H,33,34)/t18-,19-,21?,22?/m0/s1.
What are the key properties of (7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid?
(7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-7-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylic acid is sourced from PubChem (CID 155317472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).