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

C24H30ClN5O3 — CID 21341436

IUPAC(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(4-chloro-3-methylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H]2C[C@@H](NC(=O)CN)CN2)ccc1Cl
InChIInChI=1S/C24H30ClN5O3/c1-15-11-17(8-9-19(15)25)29-23(32)20(10-7-16-5-3-2-4-6-16)30-24(33)21-12-18(14-27-21)28-22(31)13-26/h2-6,8-9,11,18,20-21,27H,7,10,12-14,26H2,1H3,(H,28,31)(H,29,32)(H,30,33)/t18-,20-,21+/m1/s1
InChIKeyWAMFZYVBYHPUJE-NRSPTQNISA-N
MW471.99 g/mol
LogP1.51
Rot. Bonds9

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

(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(4-chloro-3-methylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 21341436) has the molecular formula C24H30ClN5O3 and a molecular weight of 471.99 g/mol. Its IUPAC name is (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(4-chloro-3-methylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(4-chloro-3-methylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID21341436
Molecular FormulaC24H30ClN5O3
Molecular Weight471.99 g/mol
Exact Mass471.20
IUPAC Name(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(4-chloro-3-methylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
SMILESCc1cc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H]2C[C@@H](NC(=O)CN)CN2)ccc1Cl
InChIInChI=1S/C24H30ClN5O3/c1-15-11-17(8-9-19(15)25)29-23(32)20(10-7-16-5-3-2-4-6-16)30-24(33)21-12-18(14-27-21)28-22(31)13-26/h2-6,8-9,11,18,20-21,27H,7,10,12-14,26H2,1H3,(H,28,31)(H,29,32)(H,30,33)/t18-,20-,21+/m1/s1
InChIKeyWAMFZYVBYHPUJE-NRSPTQNISA-N
XLogP1.51
TPSA125.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(3,4-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 21341589
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 70176939
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-[(6,7-dimethylquinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 139559130
(2R)-N-(4-chloro-3-methylphenyl)-2-methyl-4-phenylbutanamide
CID 59895134
(2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 70176445
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[1-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 139559098
(2R)-2-amino-N-(4-chloro-3-methylphenyl)-4-phenylbutanamide
CID 21341484
4-[(2-aminoacetyl)amino]-N-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 21341689
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-4-phenyl-1-quinolin-2-ylsulfanylbutan-2-yl]pyrrolidine-2-carboxamide
CID 57260193
4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 21341688
(2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 70172928
4-[(2-aminoacetyl)amino]-N-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 22458586

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(4-chloro-3-methylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(4-chloro-3-methylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide (CID 21341436) is (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(4-chloro-3-methylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(4-chloro-3-methylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(4-chloro-3-methylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide is Cc1cc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@@H]2C[C@@H](NC(=O)CN)CN2)ccc1Cl.
What is the InChIKey of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(4-chloro-3-methylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is WAMFZYVBYHPUJE-NRSPTQNISA-N. The full InChI is InChI=1S/C24H30ClN5O3/c1-15-11-17(8-9-19(15)25)29-23(32)20(10-7-16-5-3-2-4-6-16)30-24(33)21-12-18(14-27-21)28-22(31)13-26/h2-6,8-9,11,18,20-21,27H,7,10,12-14,26H2,1H3,(H,28,31)(H,29,32)(H,30,33)/t18-,20-,21+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(4-chloro-3-methylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-4-[(2-aminoacetyl)amino]-N-[(2R)-1-(4-chloro-3-methylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 471.99 g/mol, XLogP of 1.51, 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-(4-chloro-3-methylanilino)-1-oxo-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21341436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).