(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

C32H44ClFN4O4 — CID 91824794

IUPAC(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
SMILESCC1(C)OC(=O)c2cc3cc(NC(=O)[C@@H]4[C@H](C5CCCCC5)CCN4C(=O)C4CCC([C@H](N)CF)CC4)ccc3n21.Cl
InChIInChI=1S/C32H43FN4O4.ClH/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;/h12-13,16-17,19-21,24-25,28H,3-11,14-15,18,34H2,1-2H3,(H,35,38);1H/t20?,21?,24-,25+,28-;/m0./s1
InChIKeyLGPUDFWPPBPFFR-PMLMNTBUSA-N
MW603.18 g/mol
LogP5.77
Rot. Bonds6

About (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

(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 (PubChem CID 91824794) has the molecular formula C32H44ClFN4O4 and a molecular weight of 603.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91824794
Molecular FormulaC32H44ClFN4O4
Molecular Weight603.18 g/mol
Exact Mass602.30
IUPAC Name(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
SMILESCC1(C)OC(=O)c2cc3cc(NC(=O)[C@@H]4[C@H](C5CCCCC5)CCN4C(=O)C4CCC([C@H](N)CF)CC4)ccc3n21.Cl
InChIInChI=1S/C32H43FN4O4.ClH/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;/h12-13,16-17,19-21,24-25,28H,3-11,14-15,18,34H2,1-2H3,(H,35,38);1H/t20?,21?,24-,25+,28-;/m0./s1
InChIKeyLGPUDFWPPBPFFR-PMLMNTBUSA-N
XLogP5.77
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.18
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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]-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)-3-phenylpyrrolidine-2-carboxamide
CID 122698365
[(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
[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
(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
[(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
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylic acid
CID 118101118
methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate
CID 118101058
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
CID 118100851
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-chloro-1H-indole-2-carboxylic acid
CID 118266770
2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118266788

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OC(=O)c2cc3cc(NC(=O)[C@@H]4[C@H](C5CCCCC5)CCN4C(=O)C4CCC([C@H](N)CF)CC4)ccc3n21.Cl.
What is the InChIKey of (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?
The InChIKey is LGPUDFWPPBPFFR-PMLMNTBUSA-N. The full InChI is InChI=1S/C32H43FN4O4.ClH/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;/h12-13,16-17,19-21,24-25,28H,3-11,14-15,18,34H2,1-2H3,(H,35,38);1H/t20?,21?,24-,25+,28-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 603.18 g/mol, XLogP of 5.77, 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]-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 91824794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).