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

C24H29N3O4 — CID 23648421

IUPACbenzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C24H29N3O4/c1-18(2)13-22(27-24(29)31-16-20-11-7-4-8-12-20)23(28)26-21(14-25)17-30-15-19-9-5-3-6-10-19/h3-12,18,21-22H,13,15-17H2,1-2H3,(H,26,28)(H,27,29)/t21-,22+/m1/s1
InChIKeyBMFYRFFIWZYPGT-YADHBBJMSA-N
MW423.51 g/mol
LogP3.55
Rot. Bonds11

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

benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 23648421) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID23648421
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Namebenzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C24H29N3O4/c1-18(2)13-22(27-24(29)31-16-20-11-7-4-8-12-20)23(28)26-21(14-25)17-30-15-19-9-5-3-6-10-19/h3-12,18,21-22H,13,15-17H2,1-2H3,(H,26,28)(H,27,29)/t21-,22+/m1/s1
InChIKeyBMFYRFFIWZYPGT-YADHBBJMSA-N
XLogP3.55
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10159329
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 7224871
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
benzyl N-[(2S)-1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 143504523
benzyl (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2,3-dioxo-5-phenylpentanoate
CID 90663135

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 23648421) is benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)COCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is BMFYRFFIWZYPGT-YADHBBJMSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-18(2)13-22(27-24(29)31-16-20-11-7-4-8-12-20)23(28)26-21(14-25)17-30-15-19-9-5-3-6-10-19/h3-12,18,21-22H,13,15-17H2,1-2H3,(H,26,28)(H,27,29)/t21-,22+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 423.51 g/mol, XLogP of 3.55, 11 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-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 23648421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).