propan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate

C19H24Cl2N2O4 — CID 97018653

IUPACpropan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate
SMILESCC(C)OC(=O)[C@@H](C)CNC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H24Cl2N2O4/c1-11(2)27-19(26)12(3)10-22-17(24)16-5-4-8-23(16)18(25)14-9-13(20)6-7-15(14)21/h6-7,9,11-12,16H,4-5,8,10H2,1-3H3,(H,22,24)/t12-,16-/m0/s1
InChIKeyONOMAMABXUBCMP-LRDDRELGSA-N
MW415.32 g/mol
LogP3.30
Rot. Bonds6

About propan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate

propan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate (PubChem CID 97018653) has the molecular formula C19H24Cl2N2O4 and a molecular weight of 415.32 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate
PubChem CID97018653
Molecular FormulaC19H24Cl2N2O4
Molecular Weight415.32 g/mol
Exact Mass414.11
IUPAC Namepropan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate
SMILESCC(C)OC(=O)[C@@H](C)CNC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H24Cl2N2O4/c1-11(2)27-19(26)12(3)10-22-17(24)16-5-4-8-23(16)18(25)14-9-13(20)6-7-15(14)21/h6-7,9,11-12,16H,4-5,8,10H2,1-3H3,(H,22,24)/t12-,16-/m0/s1
InChIKeyONOMAMABXUBCMP-LRDDRELGSA-N
XLogP3.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dichlorobenzoyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]pyrrolidine-2-carboxamide
CID 55618324
2-[[1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 119171180
N-[(2S)-1-aminopropan-2-yl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 120507098
(2S)-1-(2,5-dichlorobenzoyl)-N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 52908800
(2R)-1-(2,5-dichlorobenzoyl)-N-[3-(dimethylamino)propyl]pyrrolidine-2-carboxamide
CID 95611412
1-(2,5-dichlorobenzoyl)-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 55607440
1-(2,5-dichlorobenzoyl)-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 55605567
N-(3-aminobutyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 119496267
N-(2-amino-2-methylpropyl)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 119627222
(2S)-1-(2,5-dichlorobenzoyl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrrolidine-2-carboxamide
CID 35263471
1-(2,5-dichlorobenzoyl)-N-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide
CID 55721754
1-(2,5-dichlorobenzoyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide
CID 60589598

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate?
The IUPAC name of propan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate (CID 97018653) is propan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate?
The canonical SMILES for propan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate is CC(C)OC(=O)[C@@H](C)CNC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of propan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate?
The InChIKey is ONOMAMABXUBCMP-LRDDRELGSA-N. The full InChI is InChI=1S/C19H24Cl2N2O4/c1-11(2)27-19(26)12(3)10-22-17(24)16-5-4-8-23(16)18(25)14-9-13(20)6-7-15(14)21/h6-7,9,11-12,16H,4-5,8,10H2,1-3H3,(H,22,24)/t12-,16-/m0/s1.
What are the key properties of propan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate?
propan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate has a molecular weight of 415.32 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-3-[[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 97018653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).