(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

C27H33N3O6 — CID 155317357

IUPAC(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
SMILESCCC(C)C(NC(=O)c1ccc(OC)cc1)C(=O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](C(=O)O)C3
InChIInChI=1S/C27H33N3O6/c1-4-15(2)23(29-25(32)17-5-8-19(36-3)9-6-17)26(33)28-20-10-7-16-11-12-30-14-18(27(34)35)13-21(31)22(20)24(16)30/h5-6,8-9,11-12,15,18,20,22-23H,4,7,10,13-14H2,1-3H3,(H,28,33)(H,29,32)(H,34,35)/t15?,18-,20-,22?,23?/m0/s1
InChIKeyODUXRXVQZRTGHI-YOUNSZMHSA-N
MW495.58 g/mol
LogP2.53
Rot. Bonds8

About (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

(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 (PubChem CID 155317357) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155317357
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name(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
SMILESCCC(C)C(NC(=O)c1ccc(OC)cc1)C(=O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](C(=O)O)C3
InChIInChI=1S/C27H33N3O6/c1-4-15(2)23(29-25(32)17-5-8-19(36-3)9-6-17)26(33)28-20-10-7-16-11-12-30-14-18(27(34)35)13-21(31)22(20)24(16)30/h5-6,8-9,11-12,15,18,20,22-23H,4,7,10,13-14H2,1-3H3,(H,28,33)(H,29,32)(H,34,35)/t15?,18-,20-,22?,23?/m0/s1
InChIKeyODUXRXVQZRTGHI-YOUNSZMHSA-N
XLogP2.53
TPSA126.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
methyl (7S,11S)-7-[[2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-oxo-1-azatricyclo[6.4.1.04,13]trideca-2,4(13)-diene-11-carboxylate
CID 139416028
4-[[2-[(4-chlorobenzoyl)amino]-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 119229311
4-chloro-N-[1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55502633
N-[(2S,3S)-1-(cycloheptylamino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613190
4-methoxy-N-[3-methyl-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)amino]-1-oxobutan-2-yl]benzamide
CID 86876682
4-chloro-N-[3-methyl-1-oxo-1-(pyrrolidin-3-ylamino)pentan-2-yl]benzamide
CID 119449447
4-methoxy-N-[3-methyl-1-[(2-methylpiperidin-3-yl)amino]-1-oxobutan-2-yl]benzamide
CID 120577935
[(2S,3S)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 41307290
4-chloro-N-[3-methyl-1-oxo-1-[(1-propylpiperidin-4-yl)amino]pentan-2-yl]benzamide
CID 78809540
N-[(2R,3S)-1-[[(1R)-1-cyclopropylethyl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 98641458
4-methoxy-N-[3-methyl-1-oxo-1-[(2-oxopiperidin-1-yl)amino]butan-2-yl]benzamide
CID 47092664

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)C(NC(=O)c1ccc(OC)cc1)C(=O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](C(=O)O)C3.
What is the InChIKey of (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?
The InChIKey is ODUXRXVQZRTGHI-YOUNSZMHSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-4-15(2)23(29-25(32)17-5-8-19(36-3)9-6-17)26(33)28-20-10-7-16-11-12-30-14-18(27(34)35)13-21(31)22(20)24(16)30/h5-6,8-9,11-12,15,18,20,22-23H,4,7,10,13-14H2,1-3H3,(H,28,33)(H,29,32)(H,34,35)/t15?,18-,20-,22?,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.58 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155317357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).