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

C34H40F2N4O6 — CID 118089339

IUPAC5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C34H40F2N4O6/c1-34(2,3)46-33(45)39-28(18-35)20-4-6-21(7-5-20)31(42)40-15-14-25(19-8-10-23(36)11-9-19)29(40)30(41)37-24-12-13-26-22(16-24)17-27(38-26)32(43)44/h8-13,16-17,20-21,25,28-29,38H,4-7,14-15,18H2,1-3H3,(H,37,41)(H,39,45)(H,43,44)/t20?,21?,25-,28-,29+/m1/s1
InChIKeyFDUPHJQQJKSVIM-NGJOOSBISA-N
MW638.71 g/mol
LogP6.00
Rot. Bonds8

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

5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 118089339) has the molecular formula C34H40F2N4O6 and a molecular weight of 638.71 g/mol. Its IUPAC name is 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
PubChem CID118089339
Molecular FormulaC34H40F2N4O6
Molecular Weight638.71 g/mol
Exact Mass638.29
IUPAC Name5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C34H40F2N4O6/c1-34(2,3)46-33(45)39-28(18-35)20-4-6-21(7-5-20)31(42)40-15-14-25(19-8-10-23(36)11-9-19)29(40)30(41)37-24-12-13-26-22(16-24)17-27(38-26)32(43)44/h8-13,16-17,20-21,25,28-29,38H,4-7,14-15,18H2,1-3H3,(H,37,41)(H,39,45)(H,43,44)/t20?,21?,25-,28-,29+/m1/s1
InChIKeyFDUPHJQQJKSVIM-NGJOOSBISA-N
XLogP6.00
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.71
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)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,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (CID 118089339) is 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is CC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is FDUPHJQQJKSVIM-NGJOOSBISA-N. The full InChI is InChI=1S/C34H40F2N4O6/c1-34(2,3)46-33(45)39-28(18-35)20-4-6-21(7-5-20)31(42)40-15-14-25(19-8-10-23(36)11-9-19)29(40)30(41)37-24-12-13-26-22(16-24)17-27(38-26)32(43)44/h8-13,16-17,20-21,25,28-29,38H,4-7,14-15,18H2,1-3H3,(H,37,41)(H,39,45)(H,43,44)/t20?,21?,25-,28-,29+/m1/s1.
What are the key properties of 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 638.71 g/mol, XLogP of 6.00, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118089339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).