(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

C32H37FN4O4 — CID 122698365

IUPAC(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
SMILESCC1(C)OC(=O)c2cc3cc(NC(=O)[C@@H]4[C@H](c5ccccc5)CCN4C(=O)C4CCC([C@H](N)CF)CC4)ccc3n21
InChIInChI=1S/C32H37FN4O4/c1-32(2)37-26-13-12-23(16-22(26)17-27(37)31(40)41-32)35-29(38)28-24(19-6-4-3-5-7-19)14-15-36(28)30(39)21-10-8-20(9-11-21)25(34)18-33/h3-7,12-13,16-17,20-21,24-25,28H,8-11,14-15,18,34H2,1-2H3,(H,35,38)/t20?,21?,24-,25+,28-/m0/s1
InChIKeyRSTLISZZQFNNAR-FWKPRCPMSA-N
MW560.67 g/mol
LogP4.93
Rot. Bonds6

About (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

(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 (PubChem CID 122698365) has the molecular formula C32H37FN4O4 and a molecular weight of 560.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122698365
Molecular FormulaC32H37FN4O4
Molecular Weight560.67 g/mol
Exact Mass560.28
IUPAC Name(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
SMILESCC1(C)OC(=O)c2cc3cc(NC(=O)[C@@H]4[C@H](c5ccccc5)CCN4C(=O)C4CCC([C@H](N)CF)CC4)ccc3n21
InChIInChI=1S/C32H37FN4O4/c1-32(2)37-26-13-12-23(16-22(26)17-27(37)31(40)41-32)35-29(38)28-24(19-6-4-3-5-7-19)14-15-36(28)30(39)21-10-8-20(9-11-21)25(34)18-33/h3-7,12-13,16-17,20-21,24-25,28H,8-11,14-15,18,34H2,1-2H3,(H,35,38)/t20?,21?,24-,25+,28-/m0/s1
InChIKeyRSTLISZZQFNNAR-FWKPRCPMSA-N
XLogP4.93
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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

(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
(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,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylic acid
CID 118100855
5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-3-chloro-1-methylindole-2-carboxylic acid
CID 118101111
3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118266737
[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[(1,1-diethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid
CID 126483248
[(1S)-1-[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-(4-methoxycyclohexyl)pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl] carbamate
CID 122698390
[4-[(2S,3S)-2-[[1,1-bis(fluoromethyl)-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl]carbamoyl]-3-cyclohexylpyrrolidine-1-carbonyl]cyclohexyl]methylcarbamic acid
CID 122698358
(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)carbamic acid
CID 122698425
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-[[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OC(=O)c2cc3cc(NC(=O)[C@@H]4[C@H](c5ccccc5)CCN4C(=O)C4CCC([C@H](N)CF)CC4)ccc3n21.
What is the InChIKey of (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?
The InChIKey is RSTLISZZQFNNAR-FWKPRCPMSA-N. The full InChI is InChI=1S/C32H37FN4O4/c1-32(2)37-26-13-12-23(16-22(26)17-27(37)31(40)41-32)35-29(38)28-24(19-6-4-3-5-7-19)14-15-36(28)30(39)21-10-8-20(9-11-21)25(34)18-33/h3-7,12-13,16-17,20-21,24-25,28H,8-11,14-15,18,34H2,1-2H3,(H,35,38)/t20?,21?,24-,25+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 560.67 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122698365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).