tert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C31H38N2O5 — CID 67913240

IUPACtert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@](O)(Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C31H38N2O5/c1-30(2,3)38-29(36)33-26(19-23-13-7-4-8-14-23)27(34)21-31(37,20-24-15-9-5-10-16-24)28(35)32-22-25-17-11-6-12-18-25/h4-18,26-27,34,37H,19-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27-,31-/m0/s1
InChIKeyBHXQWLUFTPOYGO-HEWUYBSCSA-N
MW518.65 g/mol
LogP4.16
Rot. Bonds11

About tert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 67913240) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID67913240
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC Nametert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@](O)(Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C31H38N2O5/c1-30(2,3)38-29(36)33-26(19-23-13-7-4-8-14-23)27(34)21-31(37,20-24-15-9-5-10-16-24)28(35)32-22-25-17-11-6-12-18-25/h4-18,26-27,34,37H,19-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27-,31-/m0/s1
InChIKeyBHXQWLUFTPOYGO-HEWUYBSCSA-N
XLogP4.16
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R,3R,5R,9S)-10-amino-5-benzyl-3,5,9-trihydroxy-8-methyl-6,10-dioxo-1-phenyldecan-2-yl]carbamate
CID 67820502
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 139979293
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate
CID 67767698
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
tert-butyl N-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]carbamate
CID 86755418

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 67913240) is tert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@](O)(Cc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is BHXQWLUFTPOYGO-HEWUYBSCSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-30(2,3)38-29(36)33-26(19-23-13-7-4-8-14-23)27(34)21-31(37,20-24-15-9-5-10-16-24)28(35)32-22-25-17-11-6-12-18-25/h4-18,26-27,34,37H,19-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27-,31-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 518.65 g/mol, XLogP of 4.16, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5S)-5-benzyl-6-(benzylamino)-3,5-dihydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 67913240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).