tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate

C36H55N3O8 — CID 54184012

IUPACtert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate
SMILESCOCCOCCOCCN[C@H](C(=O)N(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1)C(C)C
InChIInChI=1S/C36H55N3O8/c1-26(2)32(38-17-18-45-21-22-46-20-19-44-6)34(42)39(35(43)47-36(3,4)5)33(41)29(23-27-13-9-7-10-14-27)25-31(40)30(37)24-28-15-11-8-12-16-28/h7-16,26,29-32,38,40H,17-25,37H2,1-6H3/t29-,30+,31+,32+/m1/s1
InChIKeyPDVMLWSEYIPMFH-ZLESDFJESA-N
MW657.85 g/mol
LogP3.75
Rot. Bonds20

About tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate

tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate (PubChem CID 54184012) has the molecular formula C36H55N3O8 and a molecular weight of 657.85 g/mol. Its IUPAC name is tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate
PubChem CID54184012
Molecular FormulaC36H55N3O8
Molecular Weight657.85 g/mol
Exact Mass657.40
IUPAC Nametert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate
SMILESCOCCOCCOCCN[C@H](C(=O)N(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1)C(C)C
InChIInChI=1S/C36H55N3O8/c1-26(2)32(38-17-18-45-21-22-46-20-19-44-6)34(42)39(35(43)47-36(3,4)5)33(41)29(23-27-13-9-7-10-14-27)25-31(40)30(37)24-28-15-11-8-12-16-28/h7-16,26,29-32,38,40H,17-25,37H2,1-6H3/t29-,30+,31+,32+/m1/s1
InChIKeyPDVMLWSEYIPMFH-ZLESDFJESA-N
XLogP3.75
TPSA149.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.85
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S,3S)-2-amino-3-methylpentanoyl]carbamate
CID 54402097
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-[(2R)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)carbamate
CID 59890919
2-(2-methoxyethoxy)ethyl (2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-phenylpropanoate
CID 10863585
tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate
CID 67669797
2-[2-(2-methoxyethoxy)ethylamino]-3-phenylpropanoic acid
CID 67284187
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,3R,4S)-3-hydroxy-2-(2-methoxyethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 11269056
(2R,4S)-5-amino-4-hydroxy-N-(2-hydroxyethyl)-2-(2-methylpropyl)-6-phenylhexanamide
CID 68900812
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 58759815
(4S,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)-N-methyl-6-phenylhexanamide
CID 57148272
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate?
The IUPAC name of tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate (CID 54184012) is tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate is COCCOCCOCCN[C@H](C(=O)N(C(=O)OC(C)(C)C)C(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](N)Cc1ccccc1)C(C)C.
What is the InChIKey of tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate?
The InChIKey is PDVMLWSEYIPMFH-ZLESDFJESA-N. The full InChI is InChI=1S/C36H55N3O8/c1-26(2)32(38-17-18-45-21-22-46-20-19-44-6)34(42)39(35(43)47-36(3,4)5)33(41)29(23-27-13-9-7-10-14-27)25-31(40)30(37)24-28-15-11-8-12-16-28/h7-16,26,29-32,38,40H,17-25,37H2,1-6H3/t29-,30+,31+,32+/m1/s1.
What are the key properties of tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate?
tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate has a molecular weight of 657.85 g/mol, XLogP of 3.75, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,4S,5S)-5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl]-N-[(2S)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-3-methylbutanoyl]carbamate is sourced from PubChem (CID 54184012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).