benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate

C31H31N3O7S — CID 25101905

IUPACbenzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate
SMILESO=C(NCC[C@H](C(=O)NO)N(OCc1ccccc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1)OCc1ccccc1
InChIInChI=1S/C31H31N3O7S/c35-30(33-37)29(20-21-32-31(36)40-22-24-10-4-1-5-11-24)34(41-23-25-12-6-2-7-13-25)42(38,39)28-18-16-27(17-19-28)26-14-8-3-9-15-26/h1-19,29,37H,20-23H2,(H,32,36)(H,33,35)/t29-/m1/s1
InChIKeyIUJCMFMBFHKIGT-GDLZYMKVSA-N
MW589.67 g/mol
LogP4.67
Rot. Bonds13

About benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate

benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate (PubChem CID 25101905) has the molecular formula C31H31N3O7S and a molecular weight of 589.67 g/mol. Its IUPAC name is benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate
PubChem CID25101905
Molecular FormulaC31H31N3O7S
Molecular Weight589.67 g/mol
Exact Mass589.19
IUPAC Namebenzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate
SMILESO=C(NCC[C@H](C(=O)NO)N(OCc1ccccc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1)OCc1ccccc1
InChIInChI=1S/C31H31N3O7S/c35-30(33-37)29(20-21-32-31(36)40-22-24-10-4-1-5-11-24)34(41-23-25-12-6-2-7-13-25)42(38,39)28-18-16-27(17-19-28)26-14-8-3-9-15-26/h1-19,29,37H,20-23H2,(H,32,36)(H,33,35)/t29-/m1/s1
InChIKeyIUJCMFMBFHKIGT-GDLZYMKVSA-N
XLogP4.67
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate
CID 25101903
benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[(3R)-4-(hydroxyamino)-3-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-[2-(4-propanoylpiperazin-1-yl)ethoxy]ethoxy]amino]-4-oxobutyl]carbamate;benzyl N-[3-[methoxy-(4-phenylphenyl)sulfonylamino]propyl]carbamate;(2R)-2-[[4-(4-methoxyphenyl)phenyl]sulfonyl-[2-(2-piperazin-1-ylethoxy)ethoxy]amino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 160717340
benzyl N-[(3R)-3-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-(hydroxyamino)-4-oxobutyl]carbamate
CID 45378252
benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate
CID 71146142
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[(3R)-3-hydroxy-3-phenylpropyl]carbamate
CID 125117230
benzyl N-(3,4-dihydroxybutyl)carbamate
CID 66736526
benzyl 2-amino-3-hydroxy-5-(phenylmethoxycarbonylamino)pentanoate;hydrochloride
CID 14037134
(4-phenylphenyl)methyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 162509952
benzyl N-[3-oxo-3-(4-phenylanilino)propyl]carbamate
CID 126005165
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate?
The IUPAC name of benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate (CID 25101905) is benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate?
The canonical SMILES for benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate is O=C(NCC[C@H](C(=O)NO)N(OCc1ccccc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate?
The InChIKey is IUJCMFMBFHKIGT-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H31N3O7S/c35-30(33-37)29(20-21-32-31(36)40-22-24-10-4-1-5-11-24)34(41-23-25-12-6-2-7-13-25)42(38,39)28-18-16-27(17-19-28)26-14-8-3-9-15-26/h1-19,29,37H,20-23H2,(H,32,36)(H,33,35)/t29-/m1/s1.
What are the key properties of benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate?
benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate has a molecular weight of 589.67 g/mol, XLogP of 4.67, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate is sourced from PubChem (CID 25101905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).