(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

C23H22ClN3O3 — CID 42936709

IUPAC(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCc1cn2ccccc2c1C#N
InChIInChI=1S/C23H22ClN3O3/c1-3-15(2)21(26-22(28)16-7-9-18(24)10-8-16)23(29)30-14-17-13-27-11-5-4-6-20(27)19(17)12-25/h4-11,13,15,21H,3,14H2,1-2H3,(H,26,28)
InChIKeyPUKVXHWGQLRSGR-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.35
Rot. Bonds7

About (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (PubChem CID 42936709) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
PubChem CID42936709
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCc1cn2ccccc2c1C#N
InChIInChI=1S/C23H22ClN3O3/c1-3-15(2)21(26-22(28)16-7-9-18(24)10-8-16)23(29)30-14-17-13-27-11-5-4-6-20(27)19(17)12-25/h4-11,13,15,21H,3,14H2,1-2H3,(H,26,28)
InChIKeyPUKVXHWGQLRSGR-UHFFFAOYSA-N
XLogP4.35
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-cyanoindolizin-2-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55930254
(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 42936714
[1-(difluoromethyl)benzimidazol-2-yl]methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 16625088
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 25405404
(4-methoxyphenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 16578612
(4-nitrophenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 27917791
N-[(2S,3S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 7613124
(2-amino-2-oxoethyl) (2R,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2455107
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55925878
(1-cyanoindolizin-2-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 16617093
(1-cyanoindolizin-2-yl)methyl 3,5-difluorobenzoate
CID 16617072
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261

Frequently Asked Questions

What is the IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The IUPAC name of (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (CID 42936709) is (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.
What is the SMILES notation for (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The canonical SMILES for (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is CCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCc1cn2ccccc2c1C#N.
What is the InChIKey of (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The InChIKey is PUKVXHWGQLRSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-3-15(2)21(26-22(28)16-7-9-18(24)10-8-16)23(29)30-14-17-13-27-11-5-4-6-20(27)19(17)12-25/h4-11,13,15,21H,3,14H2,1-2H3,(H,26,28).
What are the key properties of (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate has a molecular weight of 423.90 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanoindolizin-2-yl)methyl 2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 42936709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).