ethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

C38H47ClN4O6 — CID 175110364

IUPACethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)c3cc(Cl)c(CNC(=O)OC(C)(C)C)c(C4CC4)c3)ccc2[nH]1
InChIInChI=1S/C38H47ClN4O6/c1-5-48-36(46)32-20-24-17-26(13-14-31(24)42-32)41-34(44)33-27(22-9-7-6-8-10-22)15-16-43(33)35(45)25-18-28(23-11-12-23)29(30(39)19-25)21-40-37(47)49-38(2,3)4/h13-14,17-20,22-23,27,33,42H,5-12,15-16,21H2,1-4H3,(H,40,47)(H,41,44)/t27-,33-/m0/s1
InChIKeyXBJRUIIZXSAMQJ-CMVGPNDKSA-N
MW691.27 g/mol
LogP7.95
Rot. Bonds9

About ethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

ethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 175110364) has the molecular formula C38H47ClN4O6 and a molecular weight of 691.27 g/mol. Its IUPAC name is ethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID175110364
Molecular FormulaC38H47ClN4O6
Molecular Weight691.27 g/mol
Exact Mass690.32
IUPAC Nameethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)c3cc(Cl)c(CNC(=O)OC(C)(C)C)c(C4CC4)c3)ccc2[nH]1
InChIInChI=1S/C38H47ClN4O6/c1-5-48-36(46)32-20-24-17-26(13-14-31(24)42-32)41-34(44)33-27(22-9-7-6-8-10-22)15-16-43(33)35(45)25-18-28(23-11-12-23)29(30(39)19-25)21-40-37(47)49-38(2,3)4/h13-14,17-20,22-23,27,33,42H,5-12,15-16,21H2,1-4H3,(H,40,47)(H,41,44)/t27-,33-/m0/s1
InChIKeyXBJRUIIZXSAMQJ-CMVGPNDKSA-N
XLogP7.95
TPSA129.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.27
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate with MolForge

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Related Compounds

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-[[(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,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
ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118088882
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 126493458
tert-butyl (2S,3S)-3-cyclohexyl-2-[(2-ethoxycarbonyl-3-methyl-1-benzofuran-5-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118100882
5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 130409673
ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
CID 118100727
5-[[(3S)-1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 130409726
3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
CID 118088952
ethyl 5-[[4-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
CID 71513334

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 175110364) is ethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)c3cc(Cl)c(CNC(=O)OC(C)(C)C)c(C4CC4)c3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is XBJRUIIZXSAMQJ-CMVGPNDKSA-N. The full InChI is InChI=1S/C38H47ClN4O6/c1-5-48-36(46)32-20-24-17-26(13-14-31(24)42-32)41-34(44)33-27(22-9-7-6-8-10-22)15-16-43(33)35(45)25-18-28(23-11-12-23)29(30(39)19-25)21-40-37(47)49-38(2,3)4/h13-14,17-20,22-23,27,33,42H,5-12,15-16,21H2,1-4H3,(H,40,47)(H,41,44)/t27-,33-/m0/s1.
What are the key properties of ethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
ethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 691.27 g/mol, XLogP of 7.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2S,3S)-1-[3-chloro-5-cyclopropyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 175110364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).