benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C22H31N3O6 — CID 138731089

IUPACbenzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC1CCCOCCNC(=O)C1=O
InChIInChI=1S/C22H31N3O6/c1-15(2)13-18(25-22(29)31-14-16-7-4-3-5-8-16)20(27)24-17-9-6-11-30-12-10-23-21(28)19(17)26/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H,23,28)(H,24,27)(H,25,29)
InChIKeyAJSMCFPVYORZKJ-UHFFFAOYSA-N
MW433.51 g/mol
LogP1.31
Rot. Bonds7

About benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 138731089) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID138731089
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Namebenzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC1CCCOCCNC(=O)C1=O
InChIInChI=1S/C22H31N3O6/c1-15(2)13-18(25-22(29)31-14-16-7-4-3-5-8-16)20(27)24-17-9-6-11-30-12-10-23-21(28)19(17)26/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H,23,28)(H,24,27)(H,25,29)
InChIKeyAJSMCFPVYORZKJ-UHFFFAOYSA-N
XLogP1.31
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

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-[(2,3-dioxoazocan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138731446
benzyl N-[1-[(3,4-dioxooxazocan-5-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138730509
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-oxa-7-azacyclododec-4-yl)-5-methyl-2-oxohexan-3-yl]carbamate
CID 149498576
benzyl N-[(2S)-4-methyl-1-[[(1S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxocyclohexyl]amino]-1-oxopentan-2-yl]carbamate
CID 10627712
benzyl N-[(2S)-1-[(2,3-dioxoazepan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130420335
benzyl N-[1-[(6,7-dioxo-1,5,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-8-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138730428
benzyl N-[1-[(4,5-dioxo-1-oxa-6-azacyclododec-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138731228
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-oxolan-3-yl]amino]pentan-2-yl]carbamate
CID 123959653
benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10793827
benzyl N-[1-[(3,4-dioxo-1,8,2-dioxazecan-5-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138730080

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 138731089) is benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC1CCCOCCNC(=O)C1=O.
What is the InChIKey of benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is AJSMCFPVYORZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-15(2)13-18(25-22(29)31-14-16-7-4-3-5-8-16)20(27)24-17-9-6-11-30-12-10-23-21(28)19(17)26/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H,23,28)(H,24,27)(H,25,29).
What are the key properties of benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 433.51 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(5,6-dioxo-1,4-oxazecan-7-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 138731089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).