[(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

C35H47FN4O6 — CID 126483248

IUPAC[(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
SMILESCCC1(CC)OC(=O)c2cc3cc(NC(=O)[C@@H]4[C@H](C5CCCCC5)CCN4C(=O)C4CCC([C@@H](CF)NC(=O)O)CC4)ccc3n21
InChIInChI=1S/C35H47FN4O6/c1-3-35(4-2)40-28-15-14-25(18-24(28)19-29(40)33(43)46-35)37-31(41)30-26(21-8-6-5-7-9-21)16-17-39(30)32(42)23-12-10-22(11-13-23)27(20-36)38-34(44)45/h14-15,18-19,21-23,26-27,30,38H,3-13,16-17,20H2,1-2H3,(H,37,41)(H,44,45)/t22?,23?,26-,27+,30-/m0/s1
InChIKeyOTZUMOPURJMXBU-OGDINWQPSA-N
MW638.78 g/mol
LogP6.43
Rot. Bonds9

About [(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

[(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 (PubChem CID 126483248) has the molecular formula C35H47FN4O6 and a molecular weight of 638.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID126483248
Molecular FormulaC35H47FN4O6
Molecular Weight638.78 g/mol
Exact Mass638.35
IUPAC Name[(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
SMILESCCC1(CC)OC(=O)c2cc3cc(NC(=O)[C@@H]4[C@H](C5CCCCC5)CCN4C(=O)C4CCC([C@@H](CF)NC(=O)O)CC4)ccc3n21
InChIInChI=1S/C35H47FN4O6/c1-3-35(4-2)40-28-15-14-25(18-24(28)19-29(40)33(43)46-35)37-31(41)30-26(21-8-6-5-7-9-21)16-17-39(30)32(42)23-12-10-22(11-13-23)27(20-36)38-34(44)45/h14-15,18-19,21-23,26-27,30,38H,3-13,16-17,20H2,1-2H3,(H,37,41)(H,44,45)/t22?,23?,26-,27+,30-/m0/s1
InChIKeyOTZUMOPURJMXBU-OGDINWQPSA-N
XLogP6.43
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.78
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[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-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 91824794
[1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid
CID 118252678
[(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
(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)-3-cyclohexyl-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
CID 118100955
(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
ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118088814
ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118100830
ethyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118088817
[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[4-(pyridin-2-ylsulfonylcarbamoyl)phenyl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid
CID 118252684

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC1(CC)OC(=O)c2cc3cc(NC(=O)[C@@H]4[C@H](C5CCCCC5)CCN4C(=O)C4CCC([C@@H](CF)NC(=O)O)CC4)ccc3n21.
What is the InChIKey of [(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?
The InChIKey is OTZUMOPURJMXBU-OGDINWQPSA-N. The full InChI is InChI=1S/C35H47FN4O6/c1-3-35(4-2)40-28-15-14-25(18-24(28)19-29(40)33(43)46-35)37-31(41)30-26(21-8-6-5-7-9-21)16-17-39(30)32(42)23-12-10-22(11-13-23)27(20-36)38-34(44)45/h14-15,18-19,21-23,26-27,30,38H,3-13,16-17,20H2,1-2H3,(H,37,41)(H,44,45)/t22?,23?,26-,27+,30-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 638.78 g/mol, XLogP of 6.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 126483248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).