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

C24H29N3O4 — CID 23648416

IUPACbenzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1ccc(C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H29N3O4/c1-17(2)13-22(27-24(29)31-16-19-7-5-4-6-8-19)23(28)26-20(15-25)14-18-9-11-21(30-3)12-10-18/h4-12,17,20,22H,13-14,16H2,1-3H3,(H,26,28)(H,27,29)/t20-,22-/m0/s1
InChIKeyMBRJRDMYBURHPH-UNMCSNQZSA-N
MW423.51 g/mol
LogP3.59
Rot. Bonds10

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

benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 23648416) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID23648416
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Namebenzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1ccc(C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H29N3O4/c1-17(2)13-22(27-24(29)31-16-19-7-5-4-6-8-19)23(28)26-20(15-25)14-18-9-11-21(30-3)12-10-18/h4-12,17,20,22H,13-14,16H2,1-3H3,(H,26,28)(H,27,29)/t20-,22-/m0/s1
InChIKeyMBRJRDMYBURHPH-UNMCSNQZSA-N
XLogP3.59
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 23648416) is benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is COc1ccc(C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is MBRJRDMYBURHPH-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-17(2)13-22(27-24(29)31-16-19-7-5-4-6-8-19)23(28)26-20(15-25)14-18-9-11-21(30-3)12-10-18/h4-12,17,20,22H,13-14,16H2,1-3H3,(H,26,28)(H,27,29)/t20-,22-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(1S)-1-cyano-2-(4-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 423.51 g/mol, XLogP of 3.59, 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-methoxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 23648416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).