(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

C52H65N7O4 — CID 66833366

IUPAC(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
SMILESCC(C)CCN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(C)CC(C)C)c4ccccc4)ccc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C52H65N7O4/c1-34(2)27-30-57(6)48(39-17-11-8-12-18-39)52(63)59-29-14-20-46(59)49(60)54-41-23-21-37(22-24-41)44-33-40-32-42(25-26-43(40)56-44)55-50(61)45-19-13-28-58(45)51(62)47(38-15-9-7-10-16-38)53-36(5)31-35(3)4/h7-12,15-18,21-26,32-36,45-48,53,56H,13-14,19-20,27-31H2,1-6H3,(H,54,60)(H,55,61)/t36?,45-,46-,47+,48+/m0/s1
InChIKeyWPPOTJPINWYVGS-UHJAEQEOSA-N
MW852.14 g/mol
LogP9.18
Rot. Bonds17

About (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

(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 (PubChem CID 66833366) has the molecular formula C52H65N7O4 and a molecular weight of 852.14 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66833366
Molecular FormulaC52H65N7O4
Molecular Weight852.14 g/mol
Exact Mass851.51
IUPAC Name(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
SMILESCC(C)CCN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(C)CC(C)C)c4ccccc4)ccc3[nH]2)cc1)c1ccccc1
InChIInChI=1S/C52H65N7O4/c1-34(2)27-30-57(6)48(39-17-11-8-12-18-39)52(63)59-29-14-20-46(59)49(60)54-41-23-21-37(22-24-41)44-33-40-32-42(25-26-43(40)56-44)55-50(61)45-19-13-28-58(45)51(62)47(38-15-9-7-10-16-38)53-36(5)31-35(3)4/h7-12,15-18,21-26,32-36,45-48,53,56H,13-14,19-20,27-31H2,1-6H3,(H,54,60)(H,55,61)/t36?,45-,46-,47+,48+/m0/s1
InChIKeyWPPOTJPINWYVGS-UHJAEQEOSA-N
XLogP9.18
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.14
LogP ≤ 59.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-1H-indol-5-yl]pyrrolidine-2-carboxamide
CID 142710719
(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)-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
[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-[4-[5-[[(2R)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]anilino]-3,3-dimethyl-1-oxo-2-phenylbutan-2-yl] carbamate
CID 66833713
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
[(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
1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 118691640
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(C)CC(C)C)c4ccccc4)ccc3[nH]2)cc1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is WPPOTJPINWYVGS-UHJAEQEOSA-N. The full InChI is InChI=1S/C52H65N7O4/c1-34(2)27-30-57(6)48(39-17-11-8-12-18-39)52(63)59-29-14-20-46(59)49(60)54-41-23-21-37(22-24-41)44-33-40-32-42(25-26-43(40)56-44)55-50(61)45-19-13-28-58(45)51(62)47(38-15-9-7-10-16-38)53-36(5)31-35(3)4/h7-12,15-18,21-26,32-36,45-48,53,56H,13-14,19-20,27-31H2,1-6H3,(H,54,60)(H,55,61)/t36?,45-,46-,47+,48+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 852.14 g/mol, XLogP of 9.18, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66833366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).