1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid

C37H53FN4O6 — CID 118089604

IUPAC1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid
SMILESCC[C@@]1(C(N)=O)[C@H](C2CCCCC2)CC(n2c(C(=O)O)c(C)c3ccccc32)N1C(=O)C1CCC(C(CF)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H53FN4O6/c1-6-37(34(39)46)27(23-12-8-7-9-13-23)20-30(41-29-15-11-10-14-26(29)22(2)31(41)33(44)45)42(37)32(43)25-18-16-24(17-19-25)28(21-38)40-35(47)48-36(3,4)5/h10-11,14-15,23-25,27-28,30H,6-9,12-13,16-21H2,1-5H3,(H2,39,46)(H,40,47)(H,44,45)/t24?,25?,27-,28?,30?,37-/m0/s1
InChIKeyYPYKEODLUOVPCC-NDJNQEMISA-N
MW668.85 g/mol
LogP6.88
Rot. Bonds9

About 1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid

1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid (PubChem CID 118089604) has the molecular formula C37H53FN4O6 and a molecular weight of 668.85 g/mol. Its IUPAC name is 1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid
PubChem CID118089604
Molecular FormulaC37H53FN4O6
Molecular Weight668.85 g/mol
Exact Mass668.39
IUPAC Name1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid
SMILESCC[C@@]1(C(N)=O)[C@H](C2CCCCC2)CC(n2c(C(=O)O)c(C)c3ccccc32)N1C(=O)C1CCC(C(CF)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H53FN4O6/c1-6-37(34(39)46)27(23-12-8-7-9-13-23)20-30(41-29-15-11-10-14-26(29)22(2)31(41)33(44)45)42(37)32(43)25-18-16-24(17-19-25)28(21-38)40-35(47)48-36(3,4)5/h10-11,14-15,23-25,27-28,30H,6-9,12-13,16-21H2,1-5H3,(H2,39,46)(H,40,47)(H,44,45)/t24?,25?,27-,28?,30?,37-/m0/s1
InChIKeyYPYKEODLUOVPCC-NDJNQEMISA-N
XLogP6.88
TPSA143.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.85
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid with MolForge

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Related Compounds

3-[(4R,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylic acid
CID 118088852
ethyl 3-[(4S,5S)-5-carbamoyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylate
CID 118088752
propan-2-yloxycarbonyloxymethyl 3-[(4S,5S)-5-carbamoyl-4-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-1-benzofuran-2-carboxylate
CID 118089358
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-[[(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-[[(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
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
tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[3-methyl-2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
CID 118100916
3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
CID 118088952
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523
tert-butyl N-[(1S)-2-fluoro-1-[4-[(2R,3S)-2-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]-3-piperidin-1-ylpyrrolidine-1-carbonyl]cyclohexyl]ethyl]carbamate
CID 140681315
methyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 118089456

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid?
The IUPAC name of 1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid (CID 118089604) is 1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid.
What is the SMILES notation for 1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid?
The canonical SMILES for 1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid is CC[C@@]1(C(N)=O)[C@H](C2CCCCC2)CC(n2c(C(=O)O)c(C)c3ccccc32)N1C(=O)C1CCC(C(CF)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid?
The InChIKey is YPYKEODLUOVPCC-NDJNQEMISA-N. The full InChI is InChI=1S/C37H53FN4O6/c1-6-37(34(39)46)27(23-12-8-7-9-13-23)20-30(41-29-15-11-10-14-26(29)22(2)31(41)33(44)45)42(37)32(43)25-18-16-24(17-19-25)28(21-38)40-35(47)48-36(3,4)5/h10-11,14-15,23-25,27-28,30H,6-9,12-13,16-21H2,1-5H3,(H2,39,46)(H,40,47)(H,44,45)/t24?,25?,27-,28?,30?,37-/m0/s1.
What are the key properties of 1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid?
1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid has a molecular weight of 668.85 g/mol, XLogP of 6.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-5-carbamoyl-4-cyclohexyl-5-ethyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidin-2-yl]-3-methylindole-2-carboxylic acid is sourced from PubChem (CID 118089604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).