(3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

C20H24ClN5O4S — CID 155020607

IUPAC(3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCNC(=O)C(C)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)OCc2cccc(Cl)c2)n1
InChIInChI=1S/C20H24ClN5O4S/c1-11(17(27)23-2)24-18(28)15-10-31-19(25-15)16-7-14(22)8-26(16)20(29)30-9-12-4-3-5-13(21)6-12/h3-6,10-11,14,16H,7-9,22H2,1-2H3,(H,23,27)(H,24,28)/t11?,14-,16+/m1/s1
InChIKeyISACWXPYPMJAQV-TWONFVHBSA-N
MW465.96 g/mol
LogP2.07
Rot. Bonds6

About (3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

(3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 155020607) has the molecular formula C20H24ClN5O4S and a molecular weight of 465.96 g/mol. Its IUPAC name is (3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID155020607
Molecular FormulaC20H24ClN5O4S
Molecular Weight465.96 g/mol
Exact Mass465.12
IUPAC Name(3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCNC(=O)C(C)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)OCc2cccc(Cl)c2)n1
InChIInChI=1S/C20H24ClN5O4S/c1-11(17(27)23-2)24-18(28)15-10-31-19(25-15)16-7-14(22)8-26(16)20(29)30-9-12-4-3-5-13(21)6-12/h3-6,10-11,14,16H,7-9,22H2,1-2H3,(H,23,27)(H,24,28)/t11?,14-,16+/m1/s1
InChIKeyISACWXPYPMJAQV-TWONFVHBSA-N
XLogP2.07
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2S,4R)-4-amino-1-(6-chloro-1-benzothiophene-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide
CID 155020647
(3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
CID 137473092
2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide
CID 137465096
2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2R)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide;2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
CID 155012331
(3-chlorophenyl)methyl 2-acetamido-1,3-thiazole-4-carboxylate
CID 46604902
2-[(2S,4R)-4-amino-1-(5-chloro-3a,7a-dihydro-1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
CID 155020626
2-[(2S,4R)-4-amino-1-(7-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 137465069
N-[2-(3-chlorophenyl)ethyl]-2-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 3842964
(2R)-2-[2-[2-[(2S,4R)-4-amino-1-(6-iodoimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide
CID 161360468
2-[4-[(3-chlorophenyl)methoxy]phenyl]-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 46067877
benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 4584766
(2R)-2-[2-[2-[(2R,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]-2-oxoethyl]-6-(diaminomethylideneamino)-N-methylhexanamide;tert-butyl N-[N'-[(5R)-7-[2-[(2R,4R)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-4-methylpyrrolidin-2-yl]-1,3-thiazol-4-yl]-5-(methylcarbamoyl)-7-oxoheptyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 163525864

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (CID 155020607) is (3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is CNC(=O)C(C)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)OCc2cccc(Cl)c2)n1.
What is the InChIKey of (3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ISACWXPYPMJAQV-TWONFVHBSA-N. The full InChI is InChI=1S/C20H24ClN5O4S/c1-11(17(27)23-2)24-18(28)15-10-31-19(25-15)16-7-14(22)8-26(16)20(29)30-9-12-4-3-5-13(21)6-12/h3-6,10-11,14,16H,7-9,22H2,1-2H3,(H,23,27)(H,24,28)/t11?,14-,16+/m1/s1.
What are the key properties of (3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
(3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 465.96 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl (2S,4R)-4-amino-2-[4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155020607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).