tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C39H52N4O7 — CID 70048057

IUPACtert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(=O)[C@H](Cc1ccc(O)cc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C39H52N4O7/c1-25(2)20-32(42-38(49)50-39(3,4)5)36(47)41-33(23-27-14-10-7-11-15-27)37(48)43-35(46)29(21-28-16-18-30(44)19-17-28)24-34(45)31(40)22-26-12-8-6-9-13-26/h6-19,25,29,31-34,44-45H,20-24,40H2,1-5H3,(H,41,47)(H,42,49)(H,43,46,48)/t29-,31+,32?,33?,34+/m1/s1
InChIKeyQAAHNDCPHWKIIA-WSINWOOGSA-N
MW688.87 g/mol
LogP4.18
Rot. Bonds16

About tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 70048057) has the molecular formula C39H52N4O7 and a molecular weight of 688.87 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID70048057
Molecular FormulaC39H52N4O7
Molecular Weight688.87 g/mol
Exact Mass688.38
IUPAC Nametert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(=O)[C@H](Cc1ccc(O)cc1)C[C@H](O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C39H52N4O7/c1-25(2)20-32(42-38(49)50-39(3,4)5)36(47)41-33(23-27-14-10-7-11-15-27)37(48)43-35(46)29(21-28-16-18-30(44)19-17-28)24-34(45)31(40)22-26-12-8-6-9-13-26/h6-19,25,29,31-34,44-45H,20-24,40H2,1-5H3,(H,41,47)(H,42,49)(H,43,46,48)/t29-,31+,32?,33?,34+/m1/s1
InChIKeyQAAHNDCPHWKIIA-WSINWOOGSA-N
XLogP4.18
TPSA180.08 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 54.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-2-benzyl-6-cyclohexyl-4-hydroxyhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70047603
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
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
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929
(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 7334994
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
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
methyl (2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 11285332

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 70048057) is tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(=O)[C@H](Cc1ccc(O)cc1)C[C@H](O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is QAAHNDCPHWKIIA-WSINWOOGSA-N. The full InChI is InChI=1S/C39H52N4O7/c1-25(2)20-32(42-38(49)50-39(3,4)5)36(47)41-33(23-27-14-10-7-11-15-27)37(48)43-35(46)29(21-28-16-18-30(44)19-17-28)24-34(45)31(40)22-26-12-8-6-9-13-26/h6-19,25,29,31-34,44-45H,20-24,40H2,1-5H3,(H,41,47)(H,42,49)(H,43,46,48)/t29-,31+,32?,33?,34+/m1/s1.
What are the key properties of tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 688.87 g/mol, XLogP of 4.18, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[[(2R,4S,5S)-5-amino-4-hydroxy-2-[(4-hydroxyphenyl)methyl]-6-phenylhexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 70048057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).