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

C30H33N3O4 — CID 23648418

IUPACbenzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-phenylmethoxyphenyl)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(OCc2ccccc2)cc1
InChIInChI=1S/C30H33N3O4/c1-22(2)17-28(33-30(35)37-21-25-11-7-4-8-12-25)29(34)32-26(19-31)18-23-13-15-27(16-14-23)36-20-24-9-5-3-6-10-24/h3-16,22,26,28H,17-18,20-21H2,1-2H3,(H,32,34)(H,33,35)/t26-,28-/m0/s1
InChIKeyNDBRMEGBLLPQTH-XCZPVHLTSA-N
MW499.61 g/mol
LogP5.16
Rot. Bonds12

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

benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-phenylmethoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 23648418) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-phenylmethoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-phenylmethoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID23648418
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Namebenzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-phenylmethoxyphenyl)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(OCc2ccccc2)cc1
InChIInChI=1S/C30H33N3O4/c1-22(2)17-28(33-30(35)37-21-25-11-7-4-8-12-25)29(34)32-26(19-31)18-23-13-15-27(16-14-23)36-20-24-9-5-3-6-10-24/h3-16,22,26,28H,17-18,20-21H2,1-2H3,(H,32,34)(H,33,35)/t26-,28-/m0/s1
InChIKeyNDBRMEGBLLPQTH-XCZPVHLTSA-N
XLogP5.16
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.16
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-phenylmethoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-phenylmethoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 23648418) is benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-phenylmethoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-phenylmethoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-phenylmethoxyphenyl)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(OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-phenylmethoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NDBRMEGBLLPQTH-XCZPVHLTSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-22(2)17-28(33-30(35)37-21-25-11-7-4-8-12-25)29(34)32-26(19-31)18-23-13-15-27(16-14-23)36-20-24-9-5-3-6-10-24/h3-16,22,26,28H,17-18,20-21H2,1-2H3,(H,32,34)(H,33,35)/t26-,28-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-phenylmethoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-phenylmethoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 499.61 g/mol, XLogP of 5.16, 12 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-phenylmethoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 23648418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).