benzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C22H25N5O4S — CID 26793499

IUPACbenzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)n1nnc2ccccc21
InChIInChI=1S/C22H25N5O4S/c1-15(21(29)27-19-11-7-6-10-17(19)25-26-27)23-20(28)18(12-13-32-2)24-22(30)31-14-16-8-4-3-5-9-16/h3-11,15,18H,12-14H2,1-2H3,(H,23,28)(H,24,30)/t15-,18+/m1/s1
InChIKeyGGUSXANQASYKAN-QAPCUYQASA-N
MW455.54 g/mol
LogP2.62
Rot. Bonds9

About benzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 26793499) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID26793499
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Namebenzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)n1nnc2ccccc21
InChIInChI=1S/C22H25N5O4S/c1-15(21(29)27-19-11-7-6-10-17(19)25-26-27)23-20(28)18(12-13-32-2)24-22(30)31-14-16-8-4-3-5-9-16/h3-11,15,18H,12-14H2,1-2H3,(H,23,28)(H,24,30)/t15-,18+/m1/s1
InChIKeyGGUSXANQASYKAN-QAPCUYQASA-N
XLogP2.62
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[(2R)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40650676
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 175771321
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoate
CID 23278817
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 25426727
benzyl N-[(2S)-1-[[(2S)-1-(benzotriazol-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 26793946
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 156887312
benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate
CID 26793026

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 26793499) is benzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)n1nnc2ccccc21.
What is the InChIKey of benzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GGUSXANQASYKAN-QAPCUYQASA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-15(21(29)27-19-11-7-6-10-17(19)25-26-27)23-20(28)18(12-13-32-2)24-22(30)31-14-16-8-4-3-5-9-16/h3-11,15,18H,12-14H2,1-2H3,(H,23,28)(H,24,30)/t15-,18+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 455.54 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2R)-1-(benzotriazol-1-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 26793499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).