(2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide

C45H49N5O5 — CID 118348649

IUPAC(2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C)C)ccc3o2)cc1)c1ccccc1
InChIInChI=1S/C45H49N5O5/c1-29(2)40(31-13-7-5-8-14-31)44(53)49-25-11-17-36(49)42(51)46-34-21-19-30(20-22-34)39-28-33-27-35(23-24-38(33)55-39)47-43(52)37-18-12-26-50(37)45(54)41(48(3)4)32-15-9-6-10-16-32/h5-10,13-16,19-24,27-29,36-37,40-41H,11-12,17-18,25-26H2,1-4H3,(H,46,51)(H,47,52)/t36-,37-,40+,41+/m0/s1
InChIKeyOSYOFBFHINEICG-TZRMAZRKSA-N
MW739.92 g/mol
LogP7.70
Rot. Bonds11

About (2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 118348649) has the molecular formula C45H49N5O5 and a molecular weight of 739.92 g/mol. Its IUPAC name is (2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID118348649
Molecular FormulaC45H49N5O5
Molecular Weight739.92 g/mol
Exact Mass739.37
IUPAC Name(2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C)C)ccc3o2)cc1)c1ccccc1
InChIInChI=1S/C45H49N5O5/c1-29(2)40(31-13-7-5-8-14-31)44(53)49-25-11-17-36(49)42(51)46-34-21-19-30(20-22-34)39-28-33-27-35(23-24-38(33)55-39)47-43(52)37-18-12-26-50(37)45(54)41(48(3)4)32-15-9-6-10-16-32/h5-10,13-16,19-24,27-29,36-37,40-41H,11-12,17-18,25-26H2,1-4H3,(H,46,51)(H,47,52)/t36-,37-,40+,41+/m0/s1
InChIKeyOSYOFBFHINEICG-TZRMAZRKSA-N
XLogP7.70
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.92
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

[(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid
CID 118340361
(2S)-1-[(2R)-2-[ethyl(propyl)amino]-2-phenylacetyl]-N-[4-[5-[[(2S)-1-[(2R)-2-[ethyl(propyl)amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833714
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
(2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66697416
(2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
CID 152800379
(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768646
(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-(3-phenylpropanoyl)-N-[4-[5-[[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833425
(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 46927909
(2S)-N-[2-[3-acetyl-4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]-3-bromo-1-benzofuran-5-yl]-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 141280373
1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
CID 143971236
tert-butyl N-[(1S)-2-[(2S)-2-[[2-[4-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]-propylamino]acetyl]amino]phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 138604758

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide (CID 118348649) is (2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(C)C)ccc3o2)cc1)c1ccccc1.
What is the InChIKey of (2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is OSYOFBFHINEICG-TZRMAZRKSA-N. The full InChI is InChI=1S/C45H49N5O5/c1-29(2)40(31-13-7-5-8-14-31)44(53)49-25-11-17-36(49)42(51)46-34-21-19-30(20-22-34)39-28-33-27-35(23-24-38(33)55-39)47-43(52)37-18-12-26-50(37)45(54)41(48(3)4)32-15-9-6-10-16-32/h5-10,13-16,19-24,27-29,36-37,40-41H,11-12,17-18,25-26H2,1-4H3,(H,46,51)(H,47,52)/t36-,37-,40+,41+/m0/s1.
What are the key properties of (2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 739.92 g/mol, XLogP of 7.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118348649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).