tert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate

C32H46N4O4 — CID 86620502

IUPACtert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate
SMILESCCCCCCCCN(C(=O)OC(C)(C)C)[C@@H](CCc1nc2ccccc2n1C)C(=O)NOCc1ccccc1
InChIInChI=1S/C32H46N4O4/c1-6-7-8-9-10-16-23-36(31(38)40-32(2,3)4)28(30(37)34-39-24-25-17-12-11-13-18-25)21-22-29-33-26-19-14-15-20-27(26)35(29)5/h11-15,17-20,28H,6-10,16,21-24H2,1-5H3,(H,34,37)/t28-/m0/s1
InChIKeyBVOFFGYMNQSIDD-NDEPHWFRSA-N
MW550.74 g/mol
LogP6.72
Rot. Bonds15

About tert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate

tert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate (PubChem CID 86620502) has the molecular formula C32H46N4O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate
PubChem CID86620502
Molecular FormulaC32H46N4O4
Molecular Weight550.74 g/mol
Exact Mass550.35
IUPAC Nametert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate
SMILESCCCCCCCCN(C(=O)OC(C)(C)C)[C@@H](CCc1nc2ccccc2n1C)C(=O)NOCc1ccccc1
InChIInChI=1S/C32H46N4O4/c1-6-7-8-9-10-16-23-36(31(38)40-32(2,3)4)28(30(37)34-39-24-25-17-12-11-13-18-25)21-22-29-33-26-19-14-15-20-27(26)35(29)5/h11-15,17-20,28H,6-10,16,21-24H2,1-5H3,(H,34,37)/t28-/m0/s1
InChIKeyBVOFFGYMNQSIDD-NDEPHWFRSA-N
XLogP6.72
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

benzyl (2S)-4-(1-methylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69246817
benzyl (2S)-2-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-propylbenzimidazol-2-yl)butanoate
CID 69245863
tert-butyl (2S)-2-cyclohexyl-2-[[1-oxo-1-(phenylmethoxyamino)-4-(1-propylbenzimidazol-2-yl)butan-2-yl]amino]acetate
CID 87750224
(2S)-4-(1-methylbenzimidazol-2-yl)-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]butanoic acid
CID 69246399
2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 174758174
benzyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-N-pentylcarbamate
CID 54265370
methyl (2S)-2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
CID 124709593
(2S)-2-amino-N-hydroxy-4-(1-pentylbenzimidazol-2-yl)butanamide
CID 87750186
2-(phenylmethoxycarbamoyl)heptanoic acid
CID 87592184
benzyl 2-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 143731224
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
CID 171550580
N-methyl-1-(1-methylbenzimidazol-2-yl)octan-2-amine
CID 105007516

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate (CID 86620502) is tert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate is CCCCCCCCN(C(=O)OC(C)(C)C)[C@@H](CCc1nc2ccccc2n1C)C(=O)NOCc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate?
The InChIKey is BVOFFGYMNQSIDD-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H46N4O4/c1-6-7-8-9-10-16-23-36(31(38)40-32(2,3)4)28(30(37)34-39-24-25-17-12-11-13-18-25)21-22-29-33-26-19-14-15-20-27(26)35(29)5/h11-15,17-20,28H,6-10,16,21-24H2,1-5H3,(H,34,37)/t28-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate?
tert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate has a molecular weight of 550.74 g/mol, XLogP of 6.72, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-(1-methylbenzimidazol-2-yl)-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-N-octylcarbamate is sourced from PubChem (CID 86620502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).