[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

C32H40F2N4O6 — CID 122698358

IUPAC[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
SMILESO=C(O)NCC1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3c(c2)cc2n3C(CF)(CF)OC2=O)CC1
InChIInChI=1S/C32H40F2N4O6/c33-17-32(18-34)38-25-11-10-23(14-22(25)15-26(38)30(41)44-32)36-28(39)27-24(20-4-2-1-3-5-20)12-13-37(27)29(40)21-8-6-19(7-9-21)16-35-31(42)43/h10-11,14-15,19-21,24,27,35H,1-9,12-13,16-18H2,(H,36,39)(H,42,43)/t19?,21?,24-,27-/m0/s1
InChIKeyLRPMIMWPBQGJCE-BUEOBDSRSA-N
MW614.69 g/mol
LogP5.21
Rot. Bonds8

About [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

[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 (PubChem CID 122698358) has the molecular formula C32H40F2N4O6 and a molecular weight of 614.69 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID122698358
Molecular FormulaC32H40F2N4O6
Molecular Weight614.69 g/mol
Exact Mass614.29
IUPAC Name[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
SMILESO=C(O)NCC1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3c(c2)cc2n3C(CF)(CF)OC2=O)CC1
InChIInChI=1S/C32H40F2N4O6/c33-17-32(18-34)38-25-11-10-23(14-22(25)15-26(38)30(41)44-32)36-28(39)27-24(20-4-2-1-3-5-20)12-13-37(27)29(40)21-8-6-19(7-9-21)16-35-31(42)43/h10-11,14-15,19-21,24,27,35H,1-9,12-13,16-18H2,(H,36,39)(H,42,43)/t19?,21?,24-,27-/m0/s1
InChIKeyLRPMIMWPBQGJCE-BUEOBDSRSA-N
XLogP5.21
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

[(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
(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
[(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
[1-[4-[(2S,3S)-3-cyclohexyl-2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamic acid
CID 118252678
(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
(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)-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
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylic acid
CID 118101118
5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 130409673
(2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide
CID 126493482

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(O)NCC1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3c(c2)cc2n3C(CF)(CF)OC2=O)CC1.
What is the InChIKey of [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?
The InChIKey is LRPMIMWPBQGJCE-BUEOBDSRSA-N. The full InChI is InChI=1S/C32H40F2N4O6/c33-17-32(18-34)38-25-11-10-23(14-22(25)15-26(38)30(41)44-32)36-28(39)27-24(20-4-2-1-3-5-20)12-13-37(27)29(40)21-8-6-19(7-9-21)16-35-31(42)43/h10-11,14-15,19-21,24,27,35H,1-9,12-13,16-18H2,(H,36,39)(H,42,43)/t19?,21?,24-,27-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 614.69 g/mol, XLogP of 5.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 122698358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).