(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

C54H51N5O4 — CID 66833720

IUPAC(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
SMILESO=C(Nc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(Cc4ccccc4)c4ccccc4)cc3)cc2c1)C1CCCN1C(=O)[C@@H](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C54H51N5O4/c60-51(49-23-13-31-58(49)53(62)45(39-19-9-3-10-20-39)33-37-15-5-1-6-16-37)55-43-27-25-41(26-28-43)48-36-42-35-44(29-30-47(42)57-48)56-52(61)50-24-14-32-59(50)54(63)46(40-21-11-4-12-22-40)34-38-17-7-2-8-18-38/h1-12,15-22,25-30,35-36,45-46,49-50,57H,13-14,23-24,31-34H2,(H,55,60)(H,56,61)/t45?,46-,49-,50?/m0/s1
InChIKeyRTMLENPULPASGH-SPOREBIDSA-N
MW834.03 g/mol
LogP9.75
Rot. Bonds13

About (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

(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 (PubChem CID 66833720) has the molecular formula C54H51N5O4 and a molecular weight of 834.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66833720
Molecular FormulaC54H51N5O4
Molecular Weight834.03 g/mol
Exact Mass833.39
IUPAC Name(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
SMILESO=C(Nc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(Cc4ccccc4)c4ccccc4)cc3)cc2c1)C1CCCN1C(=O)[C@@H](Cc1ccccc1)c1ccccc1
InChIInChI=1S/C54H51N5O4/c60-51(49-23-13-31-58(49)53(62)45(39-19-9-3-10-20-39)33-37-15-5-1-6-16-37)55-43-27-25-41(26-28-43)48-36-42-35-44(29-30-47(42)57-48)56-52(61)50-24-14-32-59(50)54(63)46(40-21-11-4-12-22-40)34-38-17-7-2-8-18-38/h1-12,15-22,25-30,35-36,45-46,49-50,57H,13-14,23-24,31-34H2,(H,55,60)(H,56,61)/t45?,46-,49-,50?/m0/s1
InChIKeyRTMLENPULPASGH-SPOREBIDSA-N
XLogP9.75
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.03
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
[(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
(2S)-1-(2-phenylethyl)-N-[4-[5-[[(2S)-1-(2-phenylethyl)pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 72722491
(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
CID 142710719
[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
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
(2S)-1-(cyclopropanecarbonyl)-N-[4-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 42241508
(2S)-1-[(2R)-2-(dimethylamino)-4-methylpentanoyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 158076088
(2S)-N-[2-[4-[[(2S)-1-[(2R)-2-[methyl(3-methylbutyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]-1-[(2R)-2-(4-methylpentan-2-ylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 66833366
(2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-2-phenylpropan-1-one;methane;(2S)-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide;(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
CID 159932625
(2S)-1-(1-hydroxy-2-phenylethyl)-N-[4-[5-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 155062884
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(Cc4ccccc4)c4ccccc4)cc3)cc2c1)C1CCCN1C(=O)[C@@H](Cc1ccccc1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is RTMLENPULPASGH-SPOREBIDSA-N. The full InChI is InChI=1S/C54H51N5O4/c60-51(49-23-13-31-58(49)53(62)45(39-19-9-3-10-20-39)33-37-15-5-1-6-16-37)55-43-27-25-41(26-28-43)48-36-42-35-44(29-30-47(42)57-48)56-52(61)50-24-14-32-59(50)54(63)46(40-21-11-4-12-22-40)34-38-17-7-2-8-18-38/h1-12,15-22,25-30,35-36,45-46,49-50,57H,13-14,23-24,31-34H2,(H,55,60)(H,56,61)/t45?,46-,49-,50?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 834.03 g/mol, XLogP of 9.75, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66833720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).