tert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate

C29H41N3O5 — CID 70047497

IUPACtert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate
SMILESCCCCCC(=O)N(NC(=O)OC(C)(C)C)C(Cc1ccccc1-c1ccccc1)(C(N)=O)C(C)CO
InChIInChI=1S/C29H41N3O5/c1-6-7-9-18-25(34)32(31-27(36)37-28(3,4)5)29(26(30)35,21(2)20-33)19-23-16-12-13-17-24(23)22-14-10-8-11-15-22/h8,10-17,21,33H,6-7,9,18-20H2,1-5H3,(H2,30,35)(H,31,36)
InChIKeyATTLQXWLQBAYBQ-UHFFFAOYSA-N
MW511.66 g/mol
LogP4.60
Rot. Bonds11

About tert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate

tert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate (PubChem CID 70047497) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is tert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate
PubChem CID70047497
Molecular FormulaC29H41N3O5
Molecular Weight511.66 g/mol
Exact Mass511.30
IUPAC Nametert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate
SMILESCCCCCC(=O)N(NC(=O)OC(C)(C)C)C(Cc1ccccc1-c1ccccc1)(C(N)=O)C(C)CO
InChIInChI=1S/C29H41N3O5/c1-6-7-9-18-25(34)32(31-27(36)37-28(3,4)5)29(26(30)35,21(2)20-33)19-23-16-12-13-17-24(23)22-14-10-8-11-15-22/h8,10-17,21,33H,6-7,9,18-20H2,1-5H3,(H2,30,35)(H,31,36)
InChIKeyATTLQXWLQBAYBQ-UHFFFAOYSA-N
XLogP4.60
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.66
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid
CID 67480768
ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate
CID 102590683
2-amino-2-[(2-phenylphenyl)methyl]heptanoic acid
CID 174600110
diethyl 2-[(2-phenylphenyl)methyl]hexanedioate
CID 15913968
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
4-O-tert-butyl 1-O-methyl 2-[(2-phenylphenyl)methyl]butanedioate
CID 67208834
1,1'-biphenyl;tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate
CID 175560778
N'-tert-butyl-N'-decanoylbenzohydrazide
CID 67921881
ethyl 4-(2-phenylphenyl)butanoate
CID 67832505
methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate
CID 70056230
tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate
CID 67718962
tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035892

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate?
The IUPAC name of tert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate (CID 70047497) is tert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate?
The canonical SMILES for tert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate is CCCCCC(=O)N(NC(=O)OC(C)(C)C)C(Cc1ccccc1-c1ccccc1)(C(N)=O)C(C)CO.
What is the InChIKey of tert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate?
The InChIKey is ATTLQXWLQBAYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-6-7-9-18-25(34)32(31-27(36)37-28(3,4)5)29(26(30)35,21(2)20-33)19-23-16-12-13-17-24(23)22-14-10-8-11-15-22/h8,10-17,21,33H,6-7,9,18-20H2,1-5H3,(H2,30,35)(H,31,36).
What are the key properties of tert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate?
tert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate has a molecular weight of 511.66 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-amino-4-hydroxy-3-methyl-1-oxo-2-[(2-phenylphenyl)methyl]butan-2-yl]-hexanoylamino]carbamate is sourced from PubChem (CID 70047497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).