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

C35H49FN4O6 — CID 118088884

IUPAC5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C35H49FN4O6/c1-20-26-18-24(14-15-27(26)38-29(20)33(43)44)37-31(41)30-25(21-8-6-5-7-9-21)16-17-40(30)32(42)23-12-10-22(11-13-23)28(19-36)39-34(45)46-35(2,3)4/h14-15,18,21-23,25,28,30,38H,5-13,16-17,19H2,1-4H3,(H,37,41)(H,39,45)(H,43,44)/t22?,23?,25-,28+,30-/m0/s1
InChIKeyDESWNTCDOJKMSP-SPHVHYKQSA-N
MW640.80 g/mol
LogP6.58
Rot. Bonds8

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

5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid (PubChem CID 118088884) has the molecular formula C35H49FN4O6 and a molecular weight of 640.80 g/mol. Its IUPAC name is 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
PubChem CID118088884
Molecular FormulaC35H49FN4O6
Molecular Weight640.80 g/mol
Exact Mass640.36
IUPAC Name5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C35H49FN4O6/c1-20-26-18-24(14-15-27(26)38-29(20)33(43)44)37-31(41)30-25(21-8-6-5-7-9-21)16-17-40(30)32(42)23-12-10-22(11-13-23)28(19-36)39-34(45)46-35(2,3)4/h14-15,18,21-23,25,28,30,38H,5-13,16-17,19H2,1-4H3,(H,37,41)(H,39,45)(H,43,44)/t22?,23?,25-,28+,30-/m0/s1
InChIKeyDESWNTCDOJKMSP-SPHVHYKQSA-N
XLogP6.58
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.80
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid (CID 118088884) is 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)cc12.
What is the InChIKey of 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid?
The InChIKey is DESWNTCDOJKMSP-SPHVHYKQSA-N. The full InChI is InChI=1S/C35H49FN4O6/c1-20-26-18-24(14-15-27(26)38-29(20)33(43)44)37-31(41)30-25(21-8-6-5-7-9-21)16-17-40(30)32(42)23-12-10-22(11-13-23)28(19-36)39-34(45)46-35(2,3)4/h14-15,18,21-23,25,28,30,38H,5-13,16-17,19H2,1-4H3,(H,37,41)(H,39,45)(H,43,44)/t22?,23?,25-,28+,30-/m0/s1.
What are the key properties of 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid?
5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid has a molecular weight of 640.80 g/mol, XLogP of 6.58, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118088884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).