benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate

C25H28N4O5 — CID 11155508

IUPACbenzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate
SMILESO=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2ncccc2c1)NO
InChIInChI=1S/C25H28N4O5/c30-23(29-33)12-6-2-5-11-22(28-25(32)34-17-18-8-3-1-4-9-18)24(31)27-20-13-14-21-19(16-20)10-7-15-26-21/h1,3-4,7-10,13-16,22,33H,2,5-6,11-12,17H2,(H,27,31)(H,28,32)(H,29,30)/t22-/m0/s1
InChIKeyUQHOEZZMKKZSOR-QFIPXVFZSA-N
MW464.52 g/mol
LogP3.92
Rot. Bonds11

About benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate

benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate (PubChem CID 11155508) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate
PubChem CID11155508
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Namebenzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate
SMILESO=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2ncccc2c1)NO
InChIInChI=1S/C25H28N4O5/c30-23(29-33)12-6-2-5-11-22(28-25(32)34-17-18-8-3-1-4-9-18)24(31)27-20-13-14-21-19(16-20)10-7-15-26-21/h1,3-4,7-10,13-16,22,33H,2,5-6,11-12,17H2,(H,27,31)(H,28,32)(H,29,30)/t22-/m0/s1
InChIKeyUQHOEZZMKKZSOR-QFIPXVFZSA-N
XLogP3.92
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7S)-7-benzamido-8-oxo-8-(quinolin-6-ylamino)octanoic acid
CID 58840912
benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate
CID 11407718
benzyl N-[8-(hydroxyamino)-1,8-dioxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]octan-2-yl]carbamate
CID 73046360
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
benzyl N-[(2S)-1-[[(2S)-2-aminopropanoyl]-[(2S)-1-oxo-1-(quinolin-6-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 5487699
N'-hydroxy-2-methyl-N-quinolin-3-yloctanediamide
CID 142680437
(3R)-3-(phenylmethoxycarbonylamino)-3-quinolin-6-ylpropanoic acid
CID 103667779
(4S)-5-(4-methylanilino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10690521
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 67601662
benzyl N-[(2S)-1-oxo-6-[(2-phenylmethoxyacetyl)amino]-1-(quinolin-8-ylamino)hexan-2-yl]carbamate
CID 11953063
(2S)-2-benzamido-N'-hydroxy-N-phenylheptanediamide
CID 131854526
5-chloro-N-quinolin-6-ylpentanamide
CID 55097309

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate (CID 11155508) is benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate is O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2ncccc2c1)NO.
What is the InChIKey of benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate?
The InChIKey is UQHOEZZMKKZSOR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O5/c30-23(29-33)12-6-2-5-11-22(28-25(32)34-17-18-8-3-1-4-9-18)24(31)27-20-13-14-21-19(16-20)10-7-15-26-21/h1,3-4,7-10,13-16,22,33H,2,5-6,11-12,17H2,(H,27,31)(H,28,32)(H,29,30)/t22-/m0/s1.
What are the key properties of benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate?
benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate has a molecular weight of 464.52 g/mol, XLogP of 3.92, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate is sourced from PubChem (CID 11155508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).