benzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate

C15H18N6O5 — CID 175701089

IUPACbenzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate
SMILES[N-]=[N+]=NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H18N6O5/c16-12(22)7-6-11(14(24)18-8-13(23)20-21-17)19-15(25)26-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,16,22)(H,18,24)(H,19,25)/t11-/m0/s1
InChIKeyZOCADGMKAYJCPN-NSHDSACASA-N
MW362.35 g/mol
LogP0.50
Rot. Bonds9

About benzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate

benzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 175701089) has the molecular formula C15H18N6O5 and a molecular weight of 362.35 g/mol. Its IUPAC name is benzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID175701089
Molecular FormulaC15H18N6O5
Molecular Weight362.35 g/mol
Exact Mass362.13
IUPAC Namebenzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate
SMILES[N-]=[N+]=NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H18N6O5/c16-12(22)7-6-11(14(24)18-8-13(23)20-21-17)19-15(25)26-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,16,22)(H,18,24)(H,19,25)/t11-/m0/s1
InChIKeyZOCADGMKAYJCPN-NSHDSACASA-N
XLogP0.50
TPSA176.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
(2,5-dioxopyrrolidin-1-yl) 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
CID 88961626
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
methyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 14127737
phenacyl (2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 7658599
benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 55936544
2-[[2-[[2-[[2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172874798
benzyl N-[(2S)-5-amino-1,5-dioxo-1-[2-(phenylcarbamothioyl)hydrazinyl]pentan-2-yl]carbamate
CID 18276525
2-[[(2S)-6-diazonio-5-oxo-2-(phenylmethoxycarbonylamino)hexanoyl]amino]acetate
CID 11624715
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
benzyl N-[(4S)-1-amino-8-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-1,5,8-trioxooctan-4-yl]carbamate
CID 146789670

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 175701089) is benzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate is [N-]=[N+]=NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is ZOCADGMKAYJCPN-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N6O5/c16-12(22)7-6-11(14(24)18-8-13(23)20-21-17)19-15(25)26-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,16,22)(H,18,24)(H,19,25)/t11-/m0/s1.
What are the key properties of benzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate?
benzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 362.35 g/mol, XLogP of 0.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-5-amino-1-[(2-azido-2-oxoethyl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 175701089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).