N-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C20H29N5O2S — CID 124725687

IUPACN-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCC[C@H](C)c1n[nH]c([C@@H](C)NC(=O)[C@H](CCSC)NC(=O)c2ccccc2)n1
InChIInChI=1S/C20H29N5O2S/c1-5-13(2)17-23-18(25-24-17)14(3)21-20(27)16(11-12-28-4)22-19(26)15-9-7-6-8-10-15/h6-10,13-14,16H,5,11-12H2,1-4H3,(H,21,27)(H,22,26)(H,23,24,25)/t13-,14+,16-/m0/s1
InChIKeyBKTCMGUYQZQREL-LZWOXQAQSA-N
MW403.55 g/mol
LogP3.05
Rot. Bonds10

About N-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

N-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 124725687) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID124725687
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC NameN-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCC[C@H](C)c1n[nH]c([C@@H](C)NC(=O)[C@H](CCSC)NC(=O)c2ccccc2)n1
InChIInChI=1S/C20H29N5O2S/c1-5-13(2)17-23-18(25-24-17)14(3)21-20(27)16(11-12-28-4)22-19(26)15-9-7-6-8-10-15/h6-10,13-14,16H,5,11-12H2,1-4H3,(H,21,27)(H,22,26)(H,23,24,25)/t13-,14+,16-/m0/s1
InChIKeyBKTCMGUYQZQREL-LZWOXQAQSA-N
XLogP3.05
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide with MolForge

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Related Compounds

N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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CID 8024256
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide
CID 7971393
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282515
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 2282517
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
N-[1-[(2-amino-2-ethylbutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119640798
[2-(carbamoylamino)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964952
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282514
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 124725687) is N-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CC[C@H](C)c1n[nH]c([C@@H](C)NC(=O)[C@H](CCSC)NC(=O)c2ccccc2)n1.
What is the InChIKey of N-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is BKTCMGUYQZQREL-LZWOXQAQSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-5-13(2)17-23-18(25-24-17)14(3)21-20(27)16(11-12-28-4)22-19(26)15-9-7-6-8-10-15/h6-10,13-14,16H,5,11-12H2,1-4H3,(H,21,27)(H,22,26)(H,23,24,25)/t13-,14+,16-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
N-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 403.55 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1R)-1-[3-[(2S)-butan-2-yl]-1H-1,2,4-triazol-5-yl]ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 124725687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).