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

C29H42N2O4 — CID 5480981

IUPACtert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(3-methylbutylamino)-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)CCNC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H42N2O4/c1-21(2)16-17-30-27(33)24(18-22-12-8-6-9-13-22)20-26(32)25(19-23-14-10-7-11-15-23)31-28(34)35-29(3,4)5/h6-15,21,24-26,32H,16-20H2,1-5H3,(H,30,33)(H,31,34)/t24-,25+,26+/m1/s1
InChIKeyAAYIGYNCAMMVQJ-ZNZIZOMTSA-N
MW482.67 g/mol
LogP4.89
Rot. Bonds12

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

tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(3-methylbutylamino)-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5480981) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(3-methylbutylamino)-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(3-methylbutylamino)-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5480981
Molecular FormulaC29H42N2O4
Molecular Weight482.67 g/mol
Exact Mass482.31
IUPAC Nametert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(3-methylbutylamino)-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)CCNC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H42N2O4/c1-21(2)16-17-30-27(33)24(18-22-12-8-6-9-13-22)20-26(32)25(19-23-14-10-7-11-15-23)31-28(34)35-29(3,4)5/h6-15,21,24-26,32H,16-20H2,1-5H3,(H,30,33)(H,31,34)/t24-,25+,26+/m1/s1
InChIKeyAAYIGYNCAMMVQJ-ZNZIZOMTSA-N
XLogP4.89
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(3-methylbutylamino)-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(3-methylbutylamino)-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5480981) is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(3-methylbutylamino)-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(3-methylbutylamino)-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(3-methylbutylamino)-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)CCNC(=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)-5-benzyl-3-hydroxy-6-(3-methylbutylamino)-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is AAYIGYNCAMMVQJ-ZNZIZOMTSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-21(2)16-17-30-27(33)24(18-22-12-8-6-9-13-22)20-26(32)25(19-23-14-10-7-11-15-23)31-28(34)35-29(3,4)5/h6-15,21,24-26,32H,16-20H2,1-5H3,(H,30,33)(H,31,34)/t24-,25+,26+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(3-methylbutylamino)-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(3-methylbutylamino)-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 482.67 g/mol, XLogP of 4.89, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-(3-methylbutylamino)-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5480981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).