benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate

C18H21N7O5 — CID 138730934

IUPACbenzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate
SMILESO=C(NC(C(=O)NC1CCCCNC(=O)C1=O)c1nn[nH]n1)OCc1ccccc1
InChIInChI=1S/C18H21N7O5/c26-14-12(8-4-5-9-19-17(14)28)20-16(27)13(15-22-24-25-23-15)21-18(29)30-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,19,28)(H,20,27)(H,21,29)(H,22,23,24,25)
InChIKeyJYGSVIUZYMMJQT-UHFFFAOYSA-N
MW415.41 g/mol
LogP-0.48
Rot. Bonds6

About benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate

benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate (PubChem CID 138730934) has the molecular formula C18H21N7O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate
PubChem CID138730934
Molecular FormulaC18H21N7O5
Molecular Weight415.41 g/mol
Exact Mass415.16
IUPAC Namebenzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate
SMILESO=C(NC(C(=O)NC1CCCCNC(=O)C1=O)c1nn[nH]n1)OCc1ccccc1
InChIInChI=1S/C18H21N7O5/c26-14-12(8-4-5-9-19-17(14)28)20-16(27)13(15-22-24-25-23-15)21-18(29)30-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,19,28)(H,20,27)(H,21,29)(H,22,23,24,25)
InChIKeyJYGSVIUZYMMJQT-UHFFFAOYSA-N
XLogP-0.48
TPSA168.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-thiophen-3-ylethyl]carbamate
CID 138730203
benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(1,3-thiazol-5-yl)ethyl]carbamate
CID 138730930
benzyl N-[1-[(2,3-dioxoazocan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731446
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
benzyl N-[2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxo-1-(1H-1,2,4-triazol-5-yl)ethyl]carbamate
CID 138730905
benzyl N-[1-(3,5-difluorophenyl)-2-[(2,3-dioxopiperidin-4-yl)amino]-2-oxoethyl]carbamate
CID 138730876
benzyl N-[1-[(6,7-dioxo-1-oxa-5-azacyclododec-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138730351
benzyl N-[1-[(7,8-dioxo-6,14,15-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-9-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731256
benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731089
benzyl N-[1-[(4,5-dioxo-1-oxa-6-azacyclododec-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731228
N-(2,3-dioxoazocan-4-yl)-2-[[hydroxy(phenylmethoxy)methyl]amino]-2-thiophen-3-ylacetamide
CID 138730202
benzyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,2]oxazolo[5,4-c]azecin-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731540

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate (CID 138730934) is benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate is O=C(NC(C(=O)NC1CCCCNC(=O)C1=O)c1nn[nH]n1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate?
The InChIKey is JYGSVIUZYMMJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O5/c26-14-12(8-4-5-9-19-17(14)28)20-16(27)13(15-22-24-25-23-15)21-18(29)30-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,19,28)(H,20,27)(H,21,29)(H,22,23,24,25).
What are the key properties of benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate?
benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate has a molecular weight of 415.41 g/mol, XLogP of -0.48, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(2,3-dioxoazocan-4-yl)amino]-2-oxo-1-(2H-tetrazol-5-yl)ethyl]carbamate is sourced from PubChem (CID 138730934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).