tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate

C31H39N3O5 — CID 57317800

IUPACtert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(C)(C)OC(=O)N(NC(=O)OCc1ccccc1)N(CCc1ccccc1)C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C31H39N3O5/c1-31(2,3)39-30(37)34(32-29(36)38-24-27-17-11-6-12-18-27)33(22-21-26-15-9-5-10-16-26)23-28(35)20-19-25-13-7-4-8-14-25/h4-18,28,35H,19-24H2,1-3H3,(H,32,36)/t28-/m0/s1
InChIKeyZNBJUDQSJPUVGV-NDEPHWFRSA-N
MW533.67 g/mol
LogP5.52
Rot. Bonds11

About tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate

tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 57317800) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID57317800
Molecular FormulaC31H39N3O5
Molecular Weight533.67 g/mol
Exact Mass533.29
IUPAC Nametert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(C)(C)OC(=O)N(NC(=O)OCc1ccccc1)N(CCc1ccccc1)C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C31H39N3O5/c1-31(2,3)39-30(37)34(32-29(36)38-24-27-17-11-6-12-18-27)33(22-21-26-15-9-5-10-16-26)23-28(35)20-19-25-13-7-4-8-14-25/h4-18,28,35H,19-24H2,1-3H3,(H,32,36)/t28-/m0/s1
InChIKeyZNBJUDQSJPUVGV-NDEPHWFRSA-N
XLogP5.52
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate with MolForge

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Related Compounds

tert-butyl N-[cyclohexylmethyl-[(2S)-2-hydroxy-4-phenylbutyl]amino]-N-(phenylmethoxycarbonylamino)carbamate
CID 57203325
benzyl N-[[(2R)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]carbamate
CID 54417700
tert-butyl N-[(2S)-2-hydroxy-4-phenylbutyl]-N-[(2-phenylmethoxycarbonylhydrazinyl)-pyridin-2-ylmethyl]carbamate
CID 70058220
tert-butyl N-[2-amino-3-(phenylmethoxycarbonylamino)propyl]-N-propylcarbamate
CID 118230319
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
CID 171550580
methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 11091426
methyl 3-[ethyl-[(2S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propyl]amino]propanoate
CID 10895666
benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate
CID 171814491
benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane
CID 144943449
tert-butyl N-(2-hydroxy-3-phenylpropyl)-N-propylcarbamate
CID 142297238
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate (CID 57317800) is tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate is CC(C)(C)OC(=O)N(NC(=O)OCc1ccccc1)N(CCc1ccccc1)C[C@@H](O)CCc1ccccc1.
What is the InChIKey of tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is ZNBJUDQSJPUVGV-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-31(2,3)39-30(37)34(32-29(36)38-24-27-17-11-6-12-18-27)33(22-21-26-15-9-5-10-16-26)23-28(35)20-19-25-13-7-4-8-14-25/h4-18,28,35H,19-24H2,1-3H3,(H,32,36)/t28-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate?
tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 533.67 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-2-hydroxy-4-phenylbutyl]-(2-phenylethyl)amino]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 57317800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).