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

C22H30N4O5 — CID 11224171

IUPAC2-methylpropyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-yl]carbamate
SMILESCC(C)COC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C22H30N4O5/c1-15(2)14-31-22(29)25-18(10-4-3-5-12-19(27)26-30)21(28)24-17-11-6-8-16-9-7-13-23-20(16)17/h6-9,11,13,15,18,30H,3-5,10,12,14H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)/t18-/m0/s1
InChIKeyXOXWIBCRIUZSSZ-SFHVURJKSA-N
MW430.51 g/mol
LogP3.38
Rot. Bonds11

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

2-methylpropyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-yl]carbamate (PubChem CID 11224171) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-yl]carbamate
PubChem CID11224171
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name2-methylpropyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-yl]carbamate
SMILESCC(C)COC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C22H30N4O5/c1-15(2)14-31-22(29)25-18(10-4-3-5-12-19(27)26-30)21(28)24-17-11-6-8-16-9-7-13-23-20(16)17/h6-9,11,13,15,18,30H,3-5,10,12,14H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)/t18-/m0/s1
InChIKeyXOXWIBCRIUZSSZ-SFHVURJKSA-N
XLogP3.38
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-yl]carbamate (CID 11224171) is 2-methylpropyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-yl]carbamate is CC(C)COC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc12.
What is the InChIKey of 2-methylpropyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-yl]carbamate?
The InChIKey is XOXWIBCRIUZSSZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-15(2)14-31-22(29)25-18(10-4-3-5-12-19(27)26-30)21(28)24-17-11-6-8-16-9-7-13-23-20(16)17/h6-9,11,13,15,18,30H,3-5,10,12,14H2,1-2H3,(H,24,28)(H,25,29)(H,26,27)/t18-/m0/s1.
What are the key properties of 2-methylpropyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-yl]carbamate?
2-methylpropyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-yl]carbamate has a molecular weight of 430.51 g/mol, XLogP of 3.38, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-8-ylamino)octan-2-yl]carbamate is sourced from PubChem (CID 11224171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).