tert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

C31H45N3O5 — CID 70047751

IUPACtert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)CN(C(=O)CN)C(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H45N3O5/c1-30(2,3)21-34(27(36)20-32)28(37)24(17-22-13-9-7-10-14-22)19-26(35)25(18-23-15-11-8-12-16-23)33-29(38)39-31(4,5)6/h7-16,24-26,35H,17-21,32H2,1-6H3,(H,33,38)/t24-,25+,26+/m1/s1
InChIKeyUZMXWQXIXUPSDG-ZNZIZOMTSA-N
MW539.72 g/mol
LogP4.09
Rot. Bonds11

About tert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 70047751) has the molecular formula C31H45N3O5 and a molecular weight of 539.72 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID70047751
Molecular FormulaC31H45N3O5
Molecular Weight539.72 g/mol
Exact Mass539.34
IUPAC Nametert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)CN(C(=O)CN)C(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H45N3O5/c1-30(2,3)21-34(27(36)20-32)28(37)24(17-22-13-9-7-10-14-22)19-26(35)25(18-23-15-11-8-12-16-23)33-29(38)39-31(4,5)6/h7-16,24-26,35H,17-21,32H2,1-6H3,(H,33,38)/t24-,25+,26+/m1/s1
InChIKeyUZMXWQXIXUPSDG-ZNZIZOMTSA-N
XLogP4.09
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Related Compounds

(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S,3S,5R)-6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479271
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176
tert-butyl N-[(2S,3S,5R)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025
(2R,4S,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 22874299
4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 19037424
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[1-[[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-benzylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70049294
tert-butyl N-[(2S,3R)-6-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 134692744
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-[(2S,3R,5R)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 102037504

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 70047751) is tert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)CN(C(=O)CN)C(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is UZMXWQXIXUPSDG-ZNZIZOMTSA-N. The full InChI is InChI=1S/C31H45N3O5/c1-30(2,3)21-34(27(36)20-32)28(37)24(17-22-13-9-7-10-14-22)19-26(35)25(18-23-15-11-8-12-16-23)33-29(38)39-31(4,5)6/h7-16,24-26,35H,17-21,32H2,1-6H3,(H,33,38)/t24-,25+,26+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 539.72 g/mol, XLogP of 4.09, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-6-[(2-aminoacetyl)-(2,2-dimethylpropyl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 70047751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).