1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

C38H47FN4O7 — CID 72948448

IUPAC1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1
InChIInChI=1S/C38H47FN4O7/c1-23(49-38(47)50-29-10-6-3-7-11-29)48-37(46)33-21-27-20-28(16-17-32(27)42-33)41-35(44)34-30(24-8-4-2-5-9-24)18-19-43(34)36(45)26-14-12-25(13-15-26)31(40)22-39/h2,4-5,8-9,16-17,20-21,23,25-26,29-31,34,42H,3,6-7,10-15,18-19,22,40H2,1H3,(H,41,44)/t23?,25?,26?,30-,31-,34+/m1/s1
InChIKeyZPRZBIBEWXIYCC-BQOXMJERSA-N
MW690.81 g/mol
LogP6.58
Rot. Bonds10

About 1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 72948448) has the molecular formula C38H47FN4O7 and a molecular weight of 690.81 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID72948448
Molecular FormulaC38H47FN4O7
Molecular Weight690.81 g/mol
Exact Mass690.34
IUPAC Name1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCC(OC(=O)OC1CCCCC1)OC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1
InChIInChI=1S/C38H47FN4O7/c1-23(49-38(47)50-29-10-6-3-7-11-29)48-37(46)33-21-27-20-28(16-17-32(27)42-33)41-35(44)34-30(24-8-4-2-5-9-24)18-19-43(34)36(45)26-14-12-25(13-15-26)31(40)22-39/h2,4-5,8-9,16-17,20-21,23,25-26,29-31,34,42H,3,6-7,10-15,18-19,22,40H2,1H3,(H,41,44)/t23?,25?,26?,30-,31-,34+/m1/s1
InChIKeyZPRZBIBEWXIYCC-BQOXMJERSA-N
XLogP6.58
TPSA153.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate with MolForge

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Related Compounds

methyl (1R,12S)-10-(5-acetamido-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888263
methyl (2S)-2-[[(2S,5S,11bR)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate
CID 10769565
methyl (2S)-2-[[(2R,5R,11bS)-3-oxo-2-(phenylmethoxycarbonylamino)-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-phenylpropanoate
CID 11801355
(R)-4-Dicyclohexylcarbamoyl-4-[(1H-indole-2-carbonyl)-amino]-butyric acid benzyl ester
CID 44370505
{(S)-4-[(S)-1-(Benzyl-methyl-carbamoyl)-2-phenyl-ethylcarbamoyl]-4-[(1H-indole-2-carbonyl)-amino]-butyl}-carbamic acid benzyl ester
CID 44400223
5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 72948261
(2S)-2-Methoxypropyl 5-{[(3R)-1-[(trans-4-{(1S)-1-[(tert-butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-(trans-methoxycyclohexyl)-D-prolyl]amino}-1-benzofuran-2-carboxylate
CID 72949178
(3S)-1-[(trans-4-{(1S)-1-[(tert-Butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-cyclohexyl-N-{4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl}-L-prolinamide
CID 72950902
5-[(2S,3S)-1-{trans-4-[1-(tert-Butoxycarbonyl)amino-2-fluoroethyl]cyclohexanecarbonyl}-3-cyclohexylpyrrolidine-2-carboxamide]-1-methyl-1H-indole-2-carboxylic acid
CID 118100838
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 118100846
5-[(2S,3S)-1-{trans-4-[1-(tert-Butoxycarbonyl)amino-2-fluoroethyl]cyclohexanecarbonyl}-3-cyclohexylpyrrolidine-2-carboxamide]-3-methyl-1H-indole-2-carboxylic acid
CID 118100851
Cyclopentylmethyl 5-{[(3S)-1-[(trans-4-{(1S)-1-[(tert-butoxycarbonyl)amino]-2-fluoroethyl}cyclohexyl)carbonyl]-3-(trans-4-methoxycyclohexyl)-L-prolyl]amino}-1-benzofuran-2-carboxylate
CID 118100889

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 72948448) is 1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is CC(OC(=O)OC1CCCCC1)OC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)ccc2[nH]1.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is ZPRZBIBEWXIYCC-BQOXMJERSA-N. The full InChI is InChI=1S/C38H47FN4O7/c1-23(49-38(47)50-29-10-6-3-7-11-29)48-37(46)33-21-27-20-28(16-17-32(27)42-33)41-35(44)34-30(24-8-4-2-5-9-24)18-19-43(34)36(45)26-14-12-25(13-15-26)31(40)22-39/h2,4-5,8-9,16-17,20-21,23,25-26,29-31,34,42H,3,6-7,10-15,18-19,22,40H2,1H3,(H,41,44)/t23?,25?,26?,30-,31-,34+/m1/s1.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 690.81 g/mol, XLogP of 6.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 72948448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).