5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid

C35H49FN4O7 — CID 122698429

IUPAC5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESCOC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](CF)NC(=O)OC(C)(C)C)CC3)[C@@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C35H49FN4O7/c1-35(2,3)47-34(45)39-29(19-36)21-5-7-22(8-6-21)32(42)40-16-15-26(20-9-12-25(46-4)13-10-20)30(40)31(41)37-24-11-14-27-23(17-24)18-28(38-27)33(43)44/h11,14,17-18,20-22,25-26,29-30,38H,5-10,12-13,15-16,19H2,1-4H3,(H,37,41)(H,39,45)(H,43,44)/t20?,21?,22?,25?,26-,29-,30-/m0/s1
InChIKeyYOKOOWLSHYNUDP-UDSHQLQSSA-N
MW656.80 g/mol
LogP5.90
Rot. Bonds9

About 5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid

5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 122698429) has the molecular formula C35H49FN4O7 and a molecular weight of 656.80 g/mol. Its IUPAC name is 5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
PubChem CID122698429
Molecular FormulaC35H49FN4O7
Molecular Weight656.80 g/mol
Exact Mass656.36
IUPAC Name5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESCOC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](CF)NC(=O)OC(C)(C)C)CC3)[C@@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C35H49FN4O7/c1-35(2,3)47-34(45)39-29(19-36)21-5-7-22(8-6-21)32(42)40-16-15-26(20-9-12-25(46-4)13-10-20)30(40)31(41)37-24-11-14-27-23(17-24)18-28(38-27)33(43)44/h11,14,17-18,20-22,25-26,29-30,38H,5-10,12-13,15-16,19H2,1-4H3,(H,37,41)(H,39,45)(H,43,44)/t20?,21?,22?,25?,26-,29-,30-/m0/s1
InChIKeyYOKOOWLSHYNUDP-UDSHQLQSSA-N
XLogP5.90
TPSA150.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.80
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (CID 122698429) is 5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is COC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](CF)NC(=O)OC(C)(C)C)CC3)[C@@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is YOKOOWLSHYNUDP-UDSHQLQSSA-N. The full InChI is InChI=1S/C35H49FN4O7/c1-35(2,3)47-34(45)39-29(19-36)21-5-7-22(8-6-21)32(42)40-16-15-26(20-9-12-25(46-4)13-10-20)30(40)31(41)37-24-11-14-27-23(17-24)18-28(38-27)33(43)44/h11,14,17-18,20-22,25-26,29-30,38H,5-10,12-13,15-16,19H2,1-4H3,(H,37,41)(H,39,45)(H,43,44)/t20?,21?,22?,25?,26-,29-,30-/m0/s1.
What are the key properties of 5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 656.80 g/mol, XLogP of 5.90, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3S)-1-[4-[(1R)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 122698429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).