3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid

C24H30FN3O7 — CID 89432393

IUPAC3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid
SMILESCOc1cccc(C(=O)N[C@H](C(=O)N2C3CC[C@@H](C3)C2C(=O)NC(C=O)CC(=O)O)C(C)C)c1F
InChIInChI=1S/C24H30FN3O7/c1-12(2)20(27-22(32)16-5-4-6-17(35-3)19(16)25)24(34)28-15-8-7-13(9-15)21(28)23(33)26-14(11-29)10-18(30)31/h4-6,11-15,20-21H,7-10H2,1-3H3,(H,26,33)(H,27,32)(H,30,31)/t13-,14?,15?,20-,21?/m0/s1
InChIKeyUQCHETQJZPBTAV-FFQYKMNKSA-N
MW491.52 g/mol
LogP1.13
Rot. Bonds10

About 3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid

3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 89432393) has the molecular formula C24H30FN3O7 and a molecular weight of 491.52 g/mol. Its IUPAC name is 3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid
PubChem CID89432393
Molecular FormulaC24H30FN3O7
Molecular Weight491.52 g/mol
Exact Mass491.21
IUPAC Name3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid
SMILESCOc1cccc(C(=O)N[C@H](C(=O)N2C3CC[C@@H](C3)C2C(=O)NC(C=O)CC(=O)O)C(C)C)c1F
InChIInChI=1S/C24H30FN3O7/c1-12(2)20(27-22(32)16-5-4-6-17(35-3)19(16)25)24(34)28-15-8-7-13(9-15)21(28)23(33)26-14(11-29)10-18(30)31/h4-6,11-15,20-21H,7-10H2,1-3H3,(H,26,33)(H,27,32)(H,30,31)/t13-,14?,15?,20-,21?/m0/s1
InChIKeyUQCHETQJZPBTAV-FFQYKMNKSA-N
XLogP1.13
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

Ethyl 2-[1-(3-methoxybenzoyl)-3-oxo-2-piperazinyl]acetate
CID 3791616
4-Fluoro-N-{1-[1-(3-methoxybenzoyl)piperidin-4-YL]-2-oxo-2-(pyrrolidin-1-YL)ethyl}benzamide
CID 46019196
(2S)-4-benzoyl-N-[(3-methoxyphenyl)methyl]piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44535885
N-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(prop-2-enylamino)ethyl]-3-methoxybenzamide
CID 46019832
ethyl (1R,5S)-3-[2-[(3-methoxybenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70683569
N-{1-[(4-Fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-YL}benzamide
CID 110202541
(2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985870
(2S)-N-[(2,4-difluorophenyl)methyl]-1-[(2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 50985900
(2S)-1-[(2R)-1-(3-methoxybenzoyl)piperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985906
Ethyl 4-[2-[(3-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 25010850
4-fluoro-N-[1-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 46016062
2-[1-(4-Fluorobenzoyl)piperidin-4-YL]-2-[(3-methoxyphenyl)formamido]-N-(2-methylpropyl)acetamide
CID 46019736

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid (CID 89432393) is 3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid is COc1cccc(C(=O)N[C@H](C(=O)N2C3CC[C@@H](C3)C2C(=O)NC(C=O)CC(=O)O)C(C)C)c1F.
What is the InChIKey of 3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is UQCHETQJZPBTAV-FFQYKMNKSA-N. The full InChI is InChI=1S/C24H30FN3O7/c1-12(2)20(27-22(32)16-5-4-6-17(35-3)19(16)25)24(34)28-15-8-7-13(9-15)21(28)23(33)26-14(11-29)10-18(30)31/h4-6,11-15,20-21H,7-10H2,1-3H3,(H,26,33)(H,27,32)(H,30,31)/t13-,14?,15?,20-,21?/m0/s1.
What are the key properties of 3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid?
3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 491.52 g/mol, XLogP of 1.13, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-2-[(2S)-2-[(2-fluoro-3-methoxybenzoyl)amino]-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89432393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).