[2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid

C47H48N8O7 — CID 138592303

IUPAC[2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid
SMILESCC(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4cc([C@@H]5CCCN5C(=O)C(NC(=O)O)c5ccccc5)[nH]n4)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C47H48N8O7/c1-28(2)62-47(61)51-42(32-13-7-4-8-14-32)45(58)55-24-10-16-40(55)43(56)48-34-21-22-35-33(25-34)26-36(49-35)29-17-19-30(20-18-29)37-27-38(53-52-37)39-15-9-23-54(39)44(57)41(50-46(59)60)31-11-5-3-6-12-31/h3-8,11-14,17-22,25-28,39-42,49-50H,9-10,15-16,23-24H2,1-2H3,(H,48,56)(H,51,61)(H,52,53)(H,59,60)/t39-,40-,41?,42?/m0/s1
InChIKeyYHFSJSMULSJPQC-YZNAZWRISA-N
MW836.95 g/mol
LogP7.70
Rot. Bonds12

About [2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid

[2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid (PubChem CID 138592303) has the molecular formula C47H48N8O7 and a molecular weight of 836.95 g/mol. Its IUPAC name is [2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid
PubChem CID138592303
Molecular FormulaC47H48N8O7
Molecular Weight836.95 g/mol
Exact Mass836.36
IUPAC Name[2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid
SMILESCC(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4cc([C@@H]5CCCN5C(=O)C(NC(=O)O)c5ccccc5)[nH]n4)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C47H48N8O7/c1-28(2)62-47(61)51-42(32-13-7-4-8-14-32)45(58)55-24-10-16-40(55)43(56)48-34-21-22-35-33(25-34)26-36(49-35)29-17-19-30(20-18-29)37-27-38(53-52-37)39-15-9-23-54(39)44(57)41(50-46(59)60)31-11-5-3-6-12-31/h3-8,11-14,17-22,25-28,39-42,49-50H,9-10,15-16,23-24H2,1-2H3,(H,48,56)(H,51,61)(H,52,53)(H,59,60)/t39-,40-,41?,42?/m0/s1
InChIKeyYHFSJSMULSJPQC-YZNAZWRISA-N
XLogP7.70
TPSA201.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.95
LogP ≤ 57.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze [2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 138592241
[(1R)-2-[(2S)-2-[1-methyl-4-[4-[5-[[1-[(2S)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid
CID 66833064
(2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66697414
tert-butyl N-[(1R)-2-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 118348638
tert-butyl N-[(1R)-2-[(2S)-2-[2-[4-[5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1,3-oxazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 72722629
propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[2-[4-(2-oxopropyl)phenyl]-1H-indol-5-yl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
CID 158105632
[(1R)-2-[(2S)-2-[[2-(4-acetamidophenyl)-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid
CID 66833048
tert-butyl N-[(1S)-2-[(2S)-2-[[4-(5-bromo-1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 88573716
tert-butyl-[(1R)-1-(4-fluorophenyl)-2-[(2S)-2-[[4-[5-[[1-[2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
CID 87173231
tert-butyl (3R)-3-(4-fluorophenyl)-4-[(2S)-2-[[2-[4-[[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoate
CID 155062733
(2S)-1-(2,3-diphenylpropanoyl)-N-[4-[5-[[1-[(2S)-2,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833720
tert-butyl (3R)-4-[(2S)-2-[[4-[5-[2-[(2S)-1-[(2R)-2-(ethoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate;methane
CID 162129618

Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid?
The IUPAC name of [2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid (CID 138592303) is [2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid.
What is the SMILES notation for [2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid?
The canonical SMILES for [2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid is CC(C)OC(=O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4cc([C@@H]5CCCN5C(=O)C(NC(=O)O)c5ccccc5)[nH]n4)cc3)cc2c1)c1ccccc1.
What is the InChIKey of [2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid?
The InChIKey is YHFSJSMULSJPQC-YZNAZWRISA-N. The full InChI is InChI=1S/C47H48N8O7/c1-28(2)62-47(61)51-42(32-13-7-4-8-14-32)45(58)55-24-10-16-40(55)43(56)48-34-21-22-35-33(25-34)26-36(49-35)29-17-19-30(20-18-29)37-27-38(53-52-37)39-15-9-23-54(39)44(57)41(50-46(59)60)31-11-5-3-6-12-31/h3-8,11-14,17-22,25-28,39-42,49-50H,9-10,15-16,23-24H2,1-2H3,(H,48,56)(H,51,61)(H,52,53)(H,59,60)/t39-,40-,41?,42?/m0/s1.
What are the key properties of [2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid?
[2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid has a molecular weight of 836.95 g/mol, XLogP of 7.70, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-phenyl-2-[(2S)-2-[3-[4-[5-[[(2S)-1-[2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethyl]carbamic acid is sourced from PubChem (CID 138592303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).