benzyl N-[(2S)-1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate

C23H29N3O5 — CID 11201165

IUPACbenzyl N-[(2S)-1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate
SMILESO=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C23H29N3O5/c27-21(26-30)15-9-3-8-14-20(22(28)24-16-18-10-4-1-5-11-18)25-23(29)31-17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20,30H,3,8-9,14-17H2,(H,24,28)(H,25,29)(H,26,27)/t20-/m0/s1
InChIKeyUCYZKVPQADWDKK-FQEVSTJZSA-N
MW427.50 g/mol
LogP3.05
Rot. Bonds12

About benzyl N-[(2S)-1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate

benzyl N-[(2S)-1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate (PubChem CID 11201165) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate
PubChem CID11201165
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Namebenzyl N-[(2S)-1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate
SMILESO=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1)NO
InChIInChI=1S/C23H29N3O5/c27-21(26-30)15-9-3-8-14-20(22(28)24-16-18-10-4-1-5-11-18)25-23(29)31-17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20,30H,3,8-9,14-17H2,(H,24,28)(H,25,29)(H,26,27)/t20-/m0/s1
InChIKeyUCYZKVPQADWDKK-FQEVSTJZSA-N
XLogP3.05
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 benzyl N-[(2S)-1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate (CID 11201165) is benzyl N-[(2S)-1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate is O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1)NO.
What is the InChIKey of benzyl N-[(2S)-1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate?
The InChIKey is UCYZKVPQADWDKK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O5/c27-21(26-30)15-9-3-8-14-20(22(28)24-16-18-10-4-1-5-11-18)25-23(29)31-17-19-12-6-2-7-13-19/h1-2,4-7,10-13,20,30H,3,8-9,14-17H2,(H,24,28)(H,25,29)(H,26,27)/t20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate?
benzyl N-[(2S)-1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate has a molecular weight of 427.50 g/mol, XLogP of 3.05, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(benzylamino)-8-(hydroxyamino)-1,8-dioxooctan-2-yl]carbamate is sourced from PubChem (CID 11201165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).