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

C34H41FN4O6 — CID 118088676

IUPAC5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C34H41FN4O6/c1-34(2,3)45-33(44)38-28(19-35)21-9-11-22(12-10-21)31(41)39-16-15-25(20-7-5-4-6-8-20)29(39)30(40)36-24-13-14-26-23(17-24)18-27(37-26)32(42)43/h4-8,13-14,17-18,21-22,25,28-29,37H,9-12,15-16,19H2,1-3H3,(H,36,40)(H,38,44)(H,42,43)/t21?,22?,25-,28+,29-/m0/s1
InChIKeyXRYJXNLQBOIEQM-UTOXVIFISA-N
MW620.72 g/mol
LogP5.86
Rot. Bonds8

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

5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 118088676) has the molecular formula C34H41FN4O6 and a molecular weight of 620.72 g/mol. Its IUPAC name is 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
PubChem CID118088676
Molecular FormulaC34H41FN4O6
Molecular Weight620.72 g/mol
Exact Mass620.30
IUPAC Name5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C34H41FN4O6/c1-34(2,3)45-33(44)38-28(19-35)21-9-11-22(12-10-21)31(41)39-16-15-25(20-7-5-4-6-8-20)29(39)30(40)36-24-13-14-26-23(17-24)18-27(37-26)32(42)43/h4-8,13-14,17-18,21-22,25,28-29,37H,9-12,15-16,19H2,1-3H3,(H,36,40)(H,38,44)(H,42,43)/t21?,22?,25-,28+,29-/m0/s1
InChIKeyXRYJXNLQBOIEQM-UTOXVIFISA-N
XLogP5.86
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.72
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (CID 118088676) is 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is CC(C)(C)OC(=O)N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is XRYJXNLQBOIEQM-UTOXVIFISA-N. The full InChI is InChI=1S/C34H41FN4O6/c1-34(2,3)45-33(44)38-28(19-35)21-9-11-22(12-10-21)31(41)39-16-15-25(20-7-5-4-6-8-20)29(39)30(40)36-24-13-14-26-23(17-24)18-27(37-26)32(42)43/h4-8,13-14,17-18,21-22,25,28-29,37H,9-12,15-16,19H2,1-3H3,(H,36,40)(H,38,44)(H,42,43)/t21?,22?,25-,28+,29-/m0/s1.
What are the key properties of 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 620.72 g/mol, XLogP of 5.86, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3S)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118088676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).