(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride

C21H33ClN4O4 — CID 158035818

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.Cl
InChIInChI=1S/C21H32N4O4.ClH/c1-13(2)18(24-19(26)14(3)22)21(28)25-11-7-9-16(25)20(27)23-12-15-8-5-6-10-17(15)29-4;/h5-6,8,10,13-14,16,18H,7,9,11-12,22H2,1-4H3,(H,23,27)(H,24,26);1H/t14-,16-,18-;/m0./s1
InChIKeyWLUNZBCVMYAHJJ-JSWFFFCJSA-N
MW440.97 g/mol
LogP1.21
Rot. Bonds8

About (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 158035818) has the molecular formula C21H33ClN4O4 and a molecular weight of 440.97 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID158035818
Molecular FormulaC21H33ClN4O4
Molecular Weight440.97 g/mol
Exact Mass440.22
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.Cl
InChIInChI=1S/C21H32N4O4.ClH/c1-13(2)18(24-19(26)14(3)22)21(28)25-11-7-9-16(25)20(27)23-12-15-8-5-6-10-17(15)29-4;/h5-6,8,10,13-14,16,18H,7,9,11-12,22H2,1-4H3,(H,23,27)(H,24,26);1H/t14-,16-,18-;/m0./s1
InChIKeyWLUNZBCVMYAHJJ-JSWFFFCJSA-N
XLogP1.21
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 11176463
1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(1R)-1-hydroxy-2-phenylethyl]pyrrolidine-2-carboxamide
CID 59517977
1-[2-[2-(chloroamino)propanoylamino]-3-methylbutanoyl]-N-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
CID 89078591
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(9H-fluoren-9-yl)pyrrolidine-2-carboxamide
CID 11408275
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59788048
(2R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-benzhydrylpyrrolidine-2-carboxamide;formic acid
CID 25241677
ethyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53361915
(2S)-N-benzyl-1-[(2S)-3-methyl-2-[[(2S)-2-(propylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 58609618
(2R)-1-[(2-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923027
1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 3727242

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 158035818) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is COc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.Cl.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is WLUNZBCVMYAHJJ-JSWFFFCJSA-N. The full InChI is InChI=1S/C21H32N4O4.ClH/c1-13(2)18(24-19(26)14(3)22)21(28)25-11-7-9-16(25)20(27)23-12-15-8-5-6-10-17(15)29-4;/h5-6,8,10,13-14,16,18H,7,9,11-12,22H2,1-4H3,(H,23,27)(H,24,26);1H/t14-,16-,18-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride?
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 440.97 g/mol, XLogP of 1.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 158035818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).