5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid

C30H35FN4O4 — CID 118100855

IUPAC5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)[C@@H]3[C@H](c4ccccc4)CCN3C(=O)C3CCC(C(N)CF)CC3)ccc21
InChIInChI=1S/C30H35FN4O4/c1-34-25-12-11-22(15-21(25)16-26(34)30(38)39)33-28(36)27-23(18-5-3-2-4-6-18)13-14-35(27)29(37)20-9-7-19(8-10-20)24(32)17-31/h2-6,11-12,15-16,19-20,23-24,27H,7-10,13-14,17,32H2,1H3,(H,33,36)(H,38,39)/t19?,20?,23-,24?,27-/m0/s1
InChIKeyOKWANHQRFBWPIY-OZFMVFMCSA-N
MW534.63 g/mol
LogP4.30
Rot. Bonds7

About 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid

5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid (PubChem CID 118100855) has the molecular formula C30H35FN4O4 and a molecular weight of 534.63 g/mol. Its IUPAC name is 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid
PubChem CID118100855
Molecular FormulaC30H35FN4O4
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Name5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2cc(NC(=O)[C@@H]3[C@H](c4ccccc4)CCN3C(=O)C3CCC(C(N)CF)CC3)ccc21
InChIInChI=1S/C30H35FN4O4/c1-34-25-12-11-22(15-21(25)16-26(34)30(38)39)33-28(36)27-23(18-5-3-2-4-6-18)13-14-35(27)29(37)20-9-7-19(8-10-20)24(32)17-31/h2-6,11-12,15-16,19-20,23-24,27H,7-10,13-14,17,32H2,1H3,(H,33,36)(H,38,39)/t19?,20?,23-,24?,27-/m0/s1
InChIKeyOKWANHQRFBWPIY-OZFMVFMCSA-N
XLogP4.30
TPSA117.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid 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

5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid
CID 118101111
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)-3-phenylpyrrolidine-2-carboxamide
CID 122698365
(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)-3-phenylpyrrolidine-2-carboxamide
CID 118247209
3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118266737
5-[[(2R,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118088680
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 91824794
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)-3-(4-methoxycyclohexyl)pyrrolidine-2-carboxamide
CID 122698345
5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 163695391
3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118101030
5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
CID 118100740
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide
CID 118100867
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylic acid
CID 118101118

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid (CID 118100855) is 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2cc(NC(=O)[C@@H]3[C@H](c4ccccc4)CCN3C(=O)C3CCC(C(N)CF)CC3)ccc21.
What is the InChIKey of 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid?
The InChIKey is OKWANHQRFBWPIY-OZFMVFMCSA-N. The full InChI is InChI=1S/C30H35FN4O4/c1-34-25-12-11-22(15-21(25)16-26(34)30(38)39)33-28(36)27-23(18-5-3-2-4-6-18)13-14-35(27)29(37)20-9-7-19(8-10-20)24(32)17-31/h2-6,11-12,15-16,19-20,23-24,27H,7-10,13-14,17,32H2,1H3,(H,33,36)(H,38,39)/t19?,20?,23-,24?,27-/m0/s1.
What are the key properties of 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid?
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid has a molecular weight of 534.63 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 118100855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).