[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

C21H26N4O4 — CID 29377218

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)N[C@H](C(=O)OCC(=O)N(CCC#N)CCC#N)C(C)C)cc1
InChIInChI=1S/C21H26N4O4/c1-15(2)19(24-20(27)17-8-6-16(3)7-9-17)21(28)29-14-18(26)25(12-4-10-22)13-5-11-23/h6-9,15,19H,4-5,12-14H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyJGGQOEHNYDOJGM-IBGZPJMESA-N
MW398.46 g/mol
LogP1.95
Rot. Bonds10

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (PubChem CID 29377218) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
PubChem CID29377218
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)N[C@H](C(=O)OCC(=O)N(CCC#N)CCC#N)C(C)C)cc1
InChIInChI=1S/C21H26N4O4/c1-15(2)19(24-20(27)17-8-6-16(3)7-9-17)21(28)29-14-18(26)25(12-4-10-22)13-5-11-23/h6-9,15,19H,4-5,12-14H2,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyJGGQOEHNYDOJGM-IBGZPJMESA-N
XLogP1.95
TPSA123.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (CID 29377218) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is Cc1ccc(C(=O)N[C@H](C(=O)OCC(=O)N(CCC#N)CCC#N)C(C)C)cc1.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The InChIKey is JGGQOEHNYDOJGM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O4/c1-15(2)19(24-20(27)17-8-6-16(3)7-9-17)21(28)29-14-18(26)25(12-4-10-22)13-5-11-23/h6-9,15,19H,4-5,12-14H2,1-3H3,(H,24,27)/t19-/m0/s1.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate has a molecular weight of 398.46 g/mol, XLogP of 1.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 29377218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).