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

C52H63N5O8 — CID 162129618

IUPACtert-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
SMILESC.C.CCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)OC(C)(C)C)c4ccccc4)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C50H55N5O8.2CH4/c1-5-62-49(61)53-45(35-16-10-7-11-17-35)48(60)54-26-12-18-41(54)43(56)29-32-20-25-39-36(28-32)30-40(52-39)34-21-23-37(24-22-34)51-46(58)42-19-13-27-55(42)47(59)38(33-14-8-6-9-15-33)31-44(57)63-50(2,3)4;;/h6-11,14-17,20-25,28,30,38,41-42,45,52H,5,12-13,18-19,26-27,29,31H2,1-4H3,(H,51,58)(H,53,61);2*1H4/t38-,41+,42+,45-;;/m1../s1
InChIKeyZIMLTTPFQHXUEK-FCJHUROFSA-N
MW886.10 g/mol
LogP9.14
Rot. Bonds14

About 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

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 (PubChem CID 162129618) has the molecular formula C52H63N5O8 and a molecular weight of 886.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162129618
Molecular FormulaC52H63N5O8
Molecular Weight886.10 g/mol
Exact Mass885.47
IUPAC Nametert-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
SMILESC.C.CCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)OC(C)(C)C)c4ccccc4)cc3)cc2c1)c1ccccc1
InChIInChI=1S/C50H55N5O8.2CH4/c1-5-62-49(61)53-45(35-16-10-7-11-17-35)48(60)54-26-12-18-41(54)43(56)29-32-20-25-39-36(28-32)30-40(52-39)34-21-23-37(24-22-34)51-46(58)42-19-13-27-55(42)47(59)38(33-14-8-6-9-15-33)31-44(57)63-50(2,3)4;;/h6-11,14-17,20-25,28,30,38,41-42,45,52H,5,12-13,18-19,26-27,29,31H2,1-4H3,(H,51,58)(H,53,61);2*1H4/t38-,41+,42+,45-;;/m1../s1
InChIKeyZIMLTTPFQHXUEK-FCJHUROFSA-N
XLogP9.14
TPSA167.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.10
LogP ≤ 59.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[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
tert-butyl (3S)-4-[(2S)-2-[[8-[2-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-6,11-dihydro-5H-benzo[a]carbazol-3-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
CID 158698304
(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
(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
tert-butyl (3R)-4-[(2S)-2-[2-[2-(4-acetamidophenyl)-3-fluoro-1H-indol-5-yl]acetyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
CID 160876837
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
(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
(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 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
(2S)-1-acetyl-N-[4-[3-fluoro-5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide;(2S)-1-acetyl-N-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 160752797

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)OC(C)(C)C)c4ccccc4)cc3)cc2c1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZIMLTTPFQHXUEK-FCJHUROFSA-N. The full InChI is InChI=1S/C50H55N5O8.2CH4/c1-5-62-49(61)53-45(35-16-10-7-11-17-35)48(60)54-26-12-18-41(54)43(56)29-32-20-25-39-36(28-32)30-40(52-39)34-21-23-37(24-22-34)51-46(58)42-19-13-27-55(42)47(59)38(33-14-8-6-9-15-33)31-44(57)63-50(2,3)4;;/h6-11,14-17,20-25,28,30,38,41-42,45,52H,5,12-13,18-19,26-27,29,31H2,1-4H3,(H,51,58)(H,53,61);2*1H4/t38-,41+,42+,45-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 886.10 g/mol, XLogP of 9.14, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162129618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).