benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate

C22H28N4O5 — CID 11407718

IUPACbenzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate
SMILESO=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccncc1)NO
InChIInChI=1S/C22H28N4O5/c27-20(26-30)10-6-2-5-9-19(21(28)24-15-17-11-13-23-14-12-17)25-22(29)31-16-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,19,30H,2,5-6,9-10,15-16H2,(H,24,28)(H,25,29)(H,26,27)/t19-/m0/s1
InChIKeyXOKCJVAGWSDSCD-IBGZPJMESA-N
MW428.49 g/mol
LogP2.45
Rot. Bonds12

About benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate

benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate (PubChem CID 11407718) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate
PubChem CID11407718
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Namebenzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate
SMILESO=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccncc1)NO
InChIInChI=1S/C22H28N4O5/c27-20(26-30)10-6-2-5-9-19(21(28)24-15-17-11-13-23-14-12-17)25-22(29)31-16-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,19,30H,2,5-6,9-10,15-16H2,(H,24,28)(H,25,29)(H,26,27)/t19-/m0/s1
InChIKeyXOKCJVAGWSDSCD-IBGZPJMESA-N
XLogP2.45
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.45
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'}

Analyze benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(quinolin-6-ylamino)octan-2-yl]carbamate
CID 11155508
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)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
benzyl N-[(2S)-3-amino-1-(benzylamino)-1-oxopropan-2-yl]carbamate
CID 24854322
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 54125429
benzyl N-[(2S)-8-amino-1-anilino-1,8-dioxooctan-2-yl]carbamate
CID 90665505
benzyl N-[1-(benzylamino)-6-[(2,6-dichlorobenzoyl)amino]-1-oxohexan-2-yl]carbamate
CID 171649634
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
benzyl N-[(4S)-4-(docosanoylamino)-5-(dodecylamino)-5-oxopentyl]carbamate
CID 135364014
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate (CID 11407718) is benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate is O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccncc1)NO.
What is the InChIKey of benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate?
The InChIKey is XOKCJVAGWSDSCD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N4O5/c27-20(26-30)10-6-2-5-9-19(21(28)24-15-17-11-13-23-14-12-17)25-22(29)31-16-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,19,30H,2,5-6,9-10,15-16H2,(H,24,28)(H,25,29)(H,26,27)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate?
benzyl N-[(2S)-8-(hydroxyamino)-1,8-dioxo-1-(pyridin-4-ylmethylamino)octan-2-yl]carbamate has a molecular weight of 428.49 g/mol, XLogP of 2.45, 12 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-(pyridin-4-ylmethylamino)octan-2-yl]carbamate is sourced from PubChem (CID 11407718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).