(2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide

C94H97BrN8O9 — CID 158393393

IUPAC(2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESC.COc1ccc(-c2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)c4ccccc4)cc3)[nH]c3ccc(CC(=O)N4CCCC4C(=O)[C@H](C)c4ccccc4)cc23)cc1.C[C@@H](C(=O)C1CCCN1C(=O)Cc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)c4ccccc4)cc3)c(Br)c2c1)c1ccccc1
InChIInChI=1S/C50H50N4O5.C43H43BrN4O4.CH4/c1-32(35-12-6-4-7-13-35)48(56)43-16-10-28-53(43)45(55)31-34-18-27-42-41(30-34)46(37-21-25-40(59-3)26-22-37)47(52-42)38-19-23-39(24-20-38)51-49(57)44-17-11-29-54(44)50(58)33(2)36-14-8-5-9-15-36;1-27(30-11-5-3-6-12-30)41(50)36-15-9-23-47(36)38(49)26-29-17-22-35-34(25-29)39(44)40(46-35)32-18-20-33(21-19-32)45-42(51)37-16-10-24-48(37)43(52)28(2)31-13-7-4-8-14-31;/h4-9,12-15,18-27,30,32-33,43-44,52H,10-11,16-17,28-29,31H2,1-3H3,(H,51,57);3-8,11-14,17-22,25,27-28,36-37,46H,9-10,15-16,23-24,26H2,1-2H3,(H,45,51);1H4/t32-,33-,43?,44+;27-,28-,36?,37+;/m11./s1
InChIKeyGXGAJBSTBQSDTH-HXHKTNHASA-N
MW1562.76 g/mol
LogP18.02
Rot. Bonds22

About (2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 158393393) has the molecular formula C94H97BrN8O9 and a molecular weight of 1562.76 g/mol. Its IUPAC name is (2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID158393393
Molecular FormulaC94H97BrN8O9
Molecular Weight1562.76 g/mol
Exact Mass1560.66
IUPAC Name(2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESC.COc1ccc(-c2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)c4ccccc4)cc3)[nH]c3ccc(CC(=O)N4CCCC4C(=O)[C@H](C)c4ccccc4)cc23)cc1.C[C@@H](C(=O)C1CCCN1C(=O)Cc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)c4ccccc4)cc3)c(Br)c2c1)c1ccccc1
InChIInChI=1S/C50H50N4O5.C43H43BrN4O4.CH4/c1-32(35-12-6-4-7-13-35)48(56)43-16-10-28-53(43)45(55)31-34-18-27-42-41(30-34)46(37-21-25-40(59-3)26-22-37)47(52-42)38-19-23-39(24-20-38)51-49(57)44-17-11-29-54(44)50(58)33(2)36-14-8-5-9-15-36;1-27(30-11-5-3-6-12-30)41(50)36-15-9-23-47(36)38(49)26-29-17-22-35-34(25-29)39(44)40(46-35)32-18-20-33(21-19-32)45-42(51)37-16-10-24-48(37)43(52)28(2)31-13-7-4-8-14-31;/h4-9,12-15,18-27,30,32-33,43-44,52H,10-11,16-17,28-29,31H2,1-3H3,(H,51,57);3-8,11-14,17-22,25,27-28,36-37,46H,9-10,15-16,23-24,26H2,1-2H3,(H,45,51);1H4/t32-,33-,43?,44+;27-,28-,36?,37+;/m11./s1
InChIKeyGXGAJBSTBQSDTH-HXHKTNHASA-N
XLogP18.02
TPSA214.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001562.76
LogP ≤ 518.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

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CID 178255306
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tris[4-[O-benzyl-N-[2-(1H-indol-3-yl)acetyl]-L-tyrosyl]aminophenyl]methane
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CID 87970262
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CID 87970263
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CID 87970965

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 158393393) is (2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide is C.COc1ccc(-c2c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)c4ccccc4)cc3)[nH]c3ccc(CC(=O)N4CCCC4C(=O)[C@H](C)c4ccccc4)cc23)cc1.C[C@@H](C(=O)C1CCCN1C(=O)Cc1ccc2[nH]c(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](C)c4ccccc4)cc3)c(Br)c2c1)c1ccccc1.
What is the InChIKey of (2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is GXGAJBSTBQSDTH-HXHKTNHASA-N. The full InChI is InChI=1S/C50H50N4O5.C43H43BrN4O4.CH4/c1-32(35-12-6-4-7-13-35)48(56)43-16-10-28-53(43)45(55)31-34-18-27-42-41(30-34)46(37-21-25-40(59-3)26-22-37)47(52-42)38-19-23-39(24-20-38)51-49(57)44-17-11-29-54(44)50(58)33(2)36-14-8-5-9-15-36;1-27(30-11-5-3-6-12-30)41(50)36-15-9-23-47(36)38(49)26-29-17-22-35-34(25-29)39(44)40(46-35)32-18-20-33(21-19-32)45-42(51)37-16-10-24-48(37)43(52)28(2)31-13-7-4-8-14-31;/h4-9,12-15,18-27,30,32-33,43-44,52H,10-11,16-17,28-29,31H2,1-3H3,(H,51,57);3-8,11-14,17-22,25,27-28,36-37,46H,9-10,15-16,23-24,26H2,1-2H3,(H,45,51);1H4/t32-,33-,43?,44+;27-,28-,36?,37+;/m11./s1.
What are the key properties of (2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1562.76 g/mol, XLogP of 18.02, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[3-bromo-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide;methane;(2S)-N-[4-[3-(4-methoxyphenyl)-5-[2-oxo-2-[2-[(2R)-2-phenylpropanoyl]pyrrolidin-1-yl]ethyl]-1H-indol-2-yl]phenyl]-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 158393393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).