(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid

C25H40BN3O7 — CID 164804154

IUPAC(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIInChI=1S/C25H40BN3O7/c1-24(2,3)36-23(33)29-20(12-10-17-7-5-4-6-8-17)21(30)28-16-19-11-9-18(13-14-26(34)35)15-25(19,27)22(31)32/h4-8,18-20,34-35H,9-16,27H2,1-3H3,(H,28,30)(H,29,33)(H,31,32)/t18-,19-,20-,25+/m0/s1
InChIKeyAQUHHGWTLIXOLN-AJGMTHFWSA-N
MW505.42 g/mol
LogP1.69
Rot. Bonds11

About (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid

(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 164804154) has the molecular formula C25H40BN3O7 and a molecular weight of 505.42 g/mol. Its IUPAC name is (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID164804154
Molecular FormulaC25H40BN3O7
Molecular Weight505.42 g/mol
Exact Mass505.30
IUPAC Name(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChIInChI=1S/C25H40BN3O7/c1-24(2,3)36-23(33)29-20(12-10-17-7-5-4-6-8-17)21(30)28-16-19-11-9-18(13-14-26(34)35)15-25(19,27)22(31)32/h4-8,18-20,34-35H,9-16,27H2,1-3H3,(H,28,30)(H,29,33)(H,31,32)/t18-,19-,20-,25+/m0/s1
InChIKeyAQUHHGWTLIXOLN-AJGMTHFWSA-N
XLogP1.69
TPSA171.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.42
LogP ≤ 51.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 164549385
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
2-methylbutan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 118638342
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
tert-butyl N-[(2S)-1-[6-hydroxy-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]-1,4-diazepan-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 139822148
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
[(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate
CID 10762986
dimethyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium
CID 11092235
tert-butyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]piperidine-1-carboxylate
CID 23625015

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 164804154) is (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](CCc1ccccc1)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@]1(N)C(=O)O.
What is the InChIKey of (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is AQUHHGWTLIXOLN-AJGMTHFWSA-N. The full InChI is InChI=1S/C25H40BN3O7/c1-24(2,3)36-23(33)29-20(12-10-17-7-5-4-6-8-17)21(30)28-16-19-11-9-18(13-14-26(34)35)15-25(19,27)22(31)32/h4-8,18-20,34-35H,9-16,27H2,1-3H3,(H,28,30)(H,29,33)(H,31,32)/t18-,19-,20-,25+/m0/s1.
What are the key properties of (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
(1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 505.42 g/mol, XLogP of 1.69, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-1-amino-5-(2-boronoethyl)-2-[[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164804154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).