tert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate

C33H46N4O4 — CID 87750224

IUPACtert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate
SMILESCCCn1c(CCC(N[C@H](C(=O)OC(C)(C)C)C2CCCCC2)C(=O)NOCc2ccccc2)nc2ccccc21
InChIInChI=1S/C33H46N4O4/c1-5-22-37-28-19-13-12-18-26(28)34-29(37)21-20-27(31(38)36-40-23-24-14-8-6-9-15-24)35-30(25-16-10-7-11-17-25)32(39)41-33(2,3)4/h6,8-9,12-15,18-19,25,27,30,35H,5,7,10-11,16-17,20-23H2,1-4H3,(H,36,38)/t27?,30-/m0/s1
InChIKeyYFAMKLIYXFEPSW-MILIPEGGSA-N
MW562.76 g/mol
LogP5.88
Rot. Bonds13

About tert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate

tert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate (PubChem CID 87750224) has the molecular formula C33H46N4O4 and a molecular weight of 562.76 g/mol. Its IUPAC name is tert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate
PubChem CID87750224
Molecular FormulaC33H46N4O4
Molecular Weight562.76 g/mol
Exact Mass562.35
IUPAC Nametert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate
SMILESCCCn1c(CCC(N[C@H](C(=O)OC(C)(C)C)C2CCCCC2)C(=O)NOCc2ccccc2)nc2ccccc21
InChIInChI=1S/C33H46N4O4/c1-5-22-37-28-19-13-12-18-26(28)34-29(37)21-20-27(31(38)36-40-23-24-14-8-6-9-15-24)35-30(25-16-10-7-11-17-25)32(39)41-33(2,3)4/h6,8-9,12-15,18-19,25,27,30,35H,5,7,10-11,16-17,20-23H2,1-4H3,(H,36,38)/t27?,30-/m0/s1
InChIKeyYFAMKLIYXFEPSW-MILIPEGGSA-N
XLogP5.88
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

benzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate
CID 69245863
2-(cyclohexylmethylamino)-N-hydroxy-4-(1-propylbenzimidazol-2-yl)butanamide
CID 23148274
benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69246817
tert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate
CID 86620502
tert-butyl (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetate
CID 137443771
(2S)-2-amino-4-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-hydroxybutanamide
CID 87751286
(2R)-2-amino-4-[1-(cyclohexylmethyl)benzimidazol-2-yl]-N-hydroxybutanamide
CID 87749531
2-amino-N-hydroxy-4-[1-(2-phenylethyl)benzimidazol-2-yl]butanamide
CID 23148423
2-(2-phenylethyl)-1-propylbenzimidazole
CID 969694
tert-butyl N-[(2R)-4-[1-(cyclohexylmethyl)-5,6-dimethylbenzimidazol-2-yl]-1-oxo-1-(trityloxyamino)butan-2-yl]carbamate
CID 86620526
(2S)-2-amino-N-hydroxy-4-(1-pentylbenzimidazol-2-yl)butanamide
CID 87750186
2,2-dimethyl-6-(1-propylbenzimidazol-2-yl)hexan-3-ol
CID 79757616

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate?
The IUPAC name of tert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate (CID 87750224) is tert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate.
What is the SMILES notation for tert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate?
The canonical SMILES for tert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate is CCCn1c(CCC(N[C@H](C(=O)OC(C)(C)C)C2CCCCC2)C(=O)NOCc2ccccc2)nc2ccccc21.
What is the InChIKey of tert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate?
The InChIKey is YFAMKLIYXFEPSW-MILIPEGGSA-N. The full InChI is InChI=1S/C33H46N4O4/c1-5-22-37-28-19-13-12-18-26(28)34-29(37)21-20-27(31(38)36-40-23-24-14-8-6-9-15-24)35-30(25-16-10-7-11-17-25)32(39)41-33(2,3)4/h6,8-9,12-15,18-19,25,27,30,35H,5,7,10-11,16-17,20-23H2,1-4H3,(H,36,38)/t27?,30-/m0/s1.
What are the key properties of tert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate?
tert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate has a molecular weight of 562.76 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate is sourced from PubChem (CID 87750224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).