benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate

C17H24N4O6 — CID 118927750

IUPACbenzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCNC(=O)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C17H24N4O6/c1-17(2,3)27-16(25)20-11-19-14(23)21-13(22)9-18-15(24)26-10-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,24)(H,20,25)(H2,19,21,22,23)
InChIKeyNRYKHNVDHIGVML-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.22
Rot. Bonds6

About benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate

benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate (PubChem CID 118927750) has the molecular formula C17H24N4O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate
PubChem CID118927750
Molecular FormulaC17H24N4O6
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Namebenzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCNC(=O)NC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C17H24N4O6/c1-17(2,3)27-16(25)20-11-19-14(23)21-13(22)9-18-15(24)26-10-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,24)(H,20,25)(H2,19,21,22,23)
InChIKeyNRYKHNVDHIGVML-UHFFFAOYSA-N
XLogP1.22
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
benzyl N-[2-[[(2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamate
CID 86624495
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
benzyl N-[2-[8-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]octylamino]-2-oxoethyl]carbamate
CID 54060467
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;3-methoxyprop-1-ene
CID 153402053
(2,5-dihydroxypyrrol-1-yl) (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 91262161

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate (CID 118927750) is benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCNC(=O)NC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate?
The InChIKey is NRYKHNVDHIGVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O6/c1-17(2,3)27-16(25)20-11-19-14(23)21-13(22)9-18-15(24)26-10-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,24)(H,20,25)(H2,19,21,22,23).
What are the key properties of benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate?
benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate has a molecular weight of 380.40 g/mol, XLogP of 1.22, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 118927750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).