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

C33H40N4O6 — CID 130409726

IUPAC5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N2CC[C@@H](c3ccccc3)C2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C33H40N4O6/c1-33(2,3)43-32(42)34-19-20-9-11-22(12-10-20)30(39)37-16-15-25(21-7-5-4-6-8-21)28(37)29(38)35-24-13-14-26-23(17-24)18-27(36-26)31(40)41/h4-8,13-14,17-18,20,22,25,28,36H,9-12,15-16,19H2,1-3H3,(H,34,42)(H,35,38)(H,40,41)/t20?,22?,25-,28?/m0/s1
InChIKeyRLBUSTVLGWFKGV-JPXPARHMSA-N
MW588.71 g/mol
LogP5.52
Rot. Bonds7

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

5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 130409726) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is 5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
PubChem CID130409726
Molecular FormulaC33H40N4O6
Molecular Weight588.71 g/mol
Exact Mass588.29
IUPAC Name5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N2CC[C@@H](c3ccccc3)C2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C33H40N4O6/c1-33(2,3)43-32(42)34-19-20-9-11-22(12-10-20)30(39)37-16-15-25(21-7-5-4-6-8-21)28(37)29(38)35-24-13-14-26-23(17-24)18-27(36-26)31(40)41/h4-8,13-14,17-18,20,22,25,28,36H,9-12,15-16,19H2,1-3H3,(H,34,42)(H,35,38)(H,40,41)/t20?,22?,25-,28?/m0/s1
InChIKeyRLBUSTVLGWFKGV-JPXPARHMSA-N
XLogP5.52
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[[(2R,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 118088680
methyl 2,5-difluoro-4-[[(2S,3R)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]benzoate
CID 118100799
[1-[1-[5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]ethenoxy]-2-methoxypropyl] propanoate
CID 118100765
ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118088882
5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
CID 118100740
3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118101030
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
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-[[(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,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118088886
tert-butyl N-(1-fluoro-6-formyloctan-2-yl)carbamate;5-[[3-(4-fluorophenyl)-1-methylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 144887733
ethyl 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118100742

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (CID 130409726) is 5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is CC(C)(C)OC(=O)NCC1CCC(C(=O)N2CC[C@@H](c3ccccc3)C2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is RLBUSTVLGWFKGV-JPXPARHMSA-N. The full InChI is InChI=1S/C33H40N4O6/c1-33(2,3)43-32(42)34-19-20-9-11-22(12-10-20)30(39)37-16-15-25(21-7-5-4-6-8-21)28(37)29(38)35-24-13-14-26-23(17-24)18-27(36-26)31(40)41/h4-8,13-14,17-18,20,22,25,28,36H,9-12,15-16,19H2,1-3H3,(H,34,42)(H,35,38)(H,40,41)/t20?,22?,25-,28?/m0/s1.
What are the key properties of 5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 588.71 g/mol, XLogP of 5.52, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 130409726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).