(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

C50H60N6O5 — CID 66833714

IUPAC(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
SMILESCCCN(CC)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(CC)CCC)ccc3o2)cc1)c1ccccc1
InChIInChI=1S/C50H60N6O5/c1-5-29-53(7-3)45(36-17-11-9-12-18-36)49(59)55-31-15-21-41(55)47(57)51-39-25-23-35(24-26-39)44-34-38-33-40(27-28-43(38)61-44)52-48(58)42-22-16-32-56(42)50(60)46(54(8-4)30-6-2)37-19-13-10-14-20-37/h9-14,17-20,23-28,33-34,41-42,45-46H,5-8,15-16,21-22,29-32H2,1-4H3,(H,51,57)(H,52,58)/t41-,42-,45+,46+/m0/s1
InChIKeyMDJIYSURDXAPOA-TWOGUARRSA-N
MW825.07 g/mol
LogP8.91
Rot. Bonds17

About (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

(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 (PubChem CID 66833714) has the molecular formula C50H60N6O5 and a molecular weight of 825.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66833714
Molecular FormulaC50H60N6O5
Molecular Weight825.07 g/mol
Exact Mass824.46
IUPAC Name(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
SMILESCCCN(CC)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(CC)CCC)ccc3o2)cc1)c1ccccc1
InChIInChI=1S/C50H60N6O5/c1-5-29-53(7-3)45(36-17-11-9-12-18-36)49(59)55-31-15-21-41(55)47(57)51-39-25-23-35(24-26-39)44-34-38-33-40(27-28-43(38)61-44)52-48(58)42-22-16-32-56(42)50(60)46(54(8-4)30-6-2)37-19-13-10-14-20-37/h9-14,17-20,23-28,33-34,41-42,45-46H,5-8,15-16,21-22,29-32H2,1-4H3,(H,51,57)(H,52,58)/t41-,42-,45+,46+/m0/s1
InChIKeyMDJIYSURDXAPOA-TWOGUARRSA-N
XLogP8.91
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.07
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 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)-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
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
(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
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
1-[(2R)-2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 91547840
(2R)-1-[(2S)-2-[2-[2-(4-aminophenyl)-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
CID 152800379
(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
methyl N-[(1R)-2-[(2S)-2-[[4-[5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-7-methyl-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 66833699
(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-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-7-methyl-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 155059281
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCN(CC)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2cc3cc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](c4ccccc4)N(CC)CCC)ccc3o2)cc1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is MDJIYSURDXAPOA-TWOGUARRSA-N. The full InChI is InChI=1S/C50H60N6O5/c1-5-29-53(7-3)45(36-17-11-9-12-18-36)49(59)55-31-15-21-41(55)47(57)51-39-25-23-35(24-26-39)44-34-38-33-40(27-28-43(38)61-44)52-48(58)42-22-16-32-56(42)50(60)46(54(8-4)30-6-2)37-19-13-10-14-20-37/h9-14,17-20,23-28,33-34,41-42,45-46H,5-8,15-16,21-22,29-32H2,1-4H3,(H,51,57)(H,52,58)/t41-,42-,45+,46+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 825.07 g/mol, XLogP of 8.91, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66833714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).