benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate

C26H28N2O4 — CID 10741394

IUPACbenzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](C(=O)N[C@@H](CO)c1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H28N2O4/c1-20(25(30)27-24(18-29)23-15-9-4-10-16-23)28(17-21-11-5-2-6-12-21)26(31)32-19-22-13-7-3-8-14-22/h2-16,20,24,29H,17-19H2,1H3,(H,27,30)/t20-,24-/m0/s1
InChIKeyMDTAYKBYDHRMGH-RDPSFJRHSA-N
MW432.52 g/mol
LogP4.06
Rot. Bonds9

About benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10741394) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID10741394
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Namebenzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](C(=O)N[C@@H](CO)c1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C26H28N2O4/c1-20(25(30)27-24(18-29)23-15-9-4-10-16-23)28(17-21-11-5-2-6-12-21)26(31)32-19-22-13-7-3-8-14-22/h2-16,20,24,29H,17-19H2,1H3,(H,27,30)/t20-,24-/m0/s1
InChIKeyMDTAYKBYDHRMGH-RDPSFJRHSA-N
XLogP4.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101336347
benzyl N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 10883306
2-amino-N-(2-hydroxy-1-phenylethyl)propanamide
CID 63183565
benzyl N-[(4S)-4-amino-5-[[(1R)-2-hydroxy-1-phenylethyl]amino]-5-oxopentyl]carbamate
CID 131722058
2-amino-N-[(1R)-2-hydroxy-1-phenylethyl]-3-phenylpropanamide
CID 107863190
2-amino-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide
CID 107863311
1-(2-hydroxy-1-phenylethyl)-3-phenylmethoxyurea
CID 110933498
2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide
CID 114010258
2-[(2-bromophenyl)methyl-phenylmethoxycarbonylamino]propanoic acid
CID 172808051
2-amino-N-(2-hydroxy-1-phenylethyl)hexanamide
CID 63183660
1-[2-[benzyl(methyl)amino]ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110903342
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393

Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate (CID 10741394) is benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is C[C@@H](C(=O)N[C@@H](CO)c1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is MDTAYKBYDHRMGH-RDPSFJRHSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-20(25(30)27-24(18-29)23-15-9-4-10-16-23)28(17-21-11-5-2-6-12-21)26(31)32-19-22-13-7-3-8-14-22/h2-16,20,24,29H,17-19H2,1H3,(H,27,30)/t20-,24-/m0/s1.
What are the key properties of benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 432.52 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10741394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).