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

C27H35N3O4 — CID 23648417

IUPACbenzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C27H35N3O4/c1-19(2)15-24(30-26(32)33-18-21-9-7-6-8-10-21)25(31)29-22(17-28)16-20-11-13-23(14-12-20)34-27(3,4)5/h6-14,19,22,24H,15-16,18H2,1-5H3,(H,29,31)(H,30,32)/t22-,24-/m0/s1
InChIKeyJCLZMEGDTZWDMD-UPVQGACJSA-N
MW465.59 g/mol
LogP4.76
Rot. Bonds10

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

benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 23648417) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID23648417
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Namebenzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)Cc1ccc(OC(C)(C)C)cc1
InChIInChI=1S/C27H35N3O4/c1-19(2)15-24(30-26(32)33-18-21-9-7-6-8-10-21)25(31)29-22(17-28)16-20-11-13-23(14-12-20)34-27(3,4)5/h6-14,19,22,24H,15-16,18H2,1-5H3,(H,29,31)(H,30,32)/t22-,24-/m0/s1
InChIKeyJCLZMEGDTZWDMD-UPVQGACJSA-N
XLogP4.76
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.76
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-[[(1S)-1-cyano-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 23648417) is benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]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)Cc1ccc(OC(C)(C)C)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JCLZMEGDTZWDMD-UPVQGACJSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-19(2)15-24(30-26(32)33-18-21-9-7-6-8-10-21)25(31)29-22(17-28)16-20-11-13-23(14-12-20)34-27(3,4)5/h6-14,19,22,24H,15-16,18H2,1-5H3,(H,29,31)(H,30,32)/t22-,24-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 465.59 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 23648417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).