benzyl N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C21H31N3O4 — CID 23648420

IUPACbenzyl N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)COC(C)(C)C
InChIInChI=1S/C21H31N3O4/c1-15(2)11-18(19(25)23-17(12-22)14-28-21(3,4)5)24-20(26)27-13-16-9-7-6-8-10-16/h6-10,15,17-18H,11,13-14H2,1-5H3,(H,23,25)(H,24,26)/t17-,18+/m1/s1
InChIKeyHTRJYWNEPLFXGA-MSOLQXFVSA-N
MW389.50 g/mol
LogP3.15
Rot. Bonds9

About benzyl N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 23648420) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID23648420
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Namebenzyl N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)COC(C)(C)C
InChIInChI=1S/C21H31N3O4/c1-15(2)11-18(19(25)23-17(12-22)14-28-21(3,4)5)24-20(26)27-13-16-9-7-6-8-10-16/h6-10,15,17-18H,11,13-14H2,1-5H3,(H,23,25)(H,24,26)/t17-,18+/m1/s1
InChIKeyHTRJYWNEPLFXGA-MSOLQXFVSA-N
XLogP3.15
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 23648420) is benzyl N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)COC(C)(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is HTRJYWNEPLFXGA-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-15(2)11-18(19(25)23-17(12-22)14-28-21(3,4)5)24-20(26)27-13-16-9-7-6-8-10-16/h6-10,15,17-18H,11,13-14H2,1-5H3,(H,23,25)(H,24,26)/t17-,18+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(1R)-1-cyano-2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 23648420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).