(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide

C25H33N5O3 — CID 21341589

IUPAC(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H]2C[C@@H](NC(=O)CN)CN2)cc1C
InChIInChI=1S/C25H33N5O3/c1-16-8-10-19(12-17(16)2)29-24(32)21(11-9-18-6-4-3-5-7-18)30-25(33)22-13-20(15-27-22)28-23(31)14-26/h3-8,10,12,20-22,27H,9,11,13-15,26H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)/t20-,21-,22+/m1/s1
InChIKeyDQXDXWLVHCPVJD-VSKRKVRLSA-N
MW451.57 g/mol
LogP1.16
Rot. Bonds9

About (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 21341589) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID21341589
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1ccc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H]2C[C@@H](NC(=O)CN)CN2)cc1C
InChIInChI=1S/C25H33N5O3/c1-16-8-10-19(12-17(16)2)29-24(32)21(11-9-18-6-4-3-5-7-18)30-25(33)22-13-20(15-27-22)28-23(31)14-26/h3-8,10,12,20-22,27H,9,11,13-15,26H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)/t20-,21-,22+/m1/s1
InChIKeyDQXDXWLVHCPVJD-VSKRKVRLSA-N
XLogP1.16
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide (CID 21341589) is (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide is Cc1ccc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H]2C[C@@H](NC(=O)CN)CN2)cc1C.
What is the InChIKey of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is DQXDXWLVHCPVJD-VSKRKVRLSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-16-8-10-19(12-17(16)2)29-24(32)21(11-9-18-6-4-3-5-7-18)30-25(33)22-13-20(15-27-22)28-23(31)14-26/h3-8,10,12,20-22,27H,9,11,13-15,26H2,1-2H3,(H,28,31)(H,29,32)(H,30,33)/t20-,21-,22+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 1.16, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21341589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).