tert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate

C24H45N3O11 — CID 165074029

IUPACtert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate
SMILESCOCCOCCOC(=O)NCCCCC(NC(=O)OC(C)OOC)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H45N3O11/c1-18(38-33-6)36-23(31)27-19(20(28)11-9-13-26-22(30)37-24(2,3)4)10-7-8-12-25-21(29)35-17-16-34-15-14-32-5/h18-19H,7-17H2,1-6H3,(H,25,29)(H,26,30)(H,27,31)
InChIKeyMNZXPIWZQYTVCC-UHFFFAOYSA-N
MW551.63 g/mol
LogP2.44
Rot. Bonds20

About tert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate

tert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate (PubChem CID 165074029) has the molecular formula C24H45N3O11 and a molecular weight of 551.63 g/mol. Its IUPAC name is tert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate
PubChem CID165074029
Molecular FormulaC24H45N3O11
Molecular Weight551.63 g/mol
Exact Mass551.31
IUPAC Nametert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate
SMILESCOCCOCCOC(=O)NCCCCC(NC(=O)OC(C)OOC)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C24H45N3O11/c1-18(38-33-6)36-23(31)27-19(20(28)11-9-13-26-22(30)37-24(2,3)4)10-7-8-12-25-21(29)35-17-16-34-15-14-32-5/h18-19H,7-17H2,1-6H3,(H,25,29)(H,26,30)(H,27,31)
InChIKeyMNZXPIWZQYTVCC-UHFFFAOYSA-N
XLogP2.44
TPSA168.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155286724
tert-butyl N-[(5S)-5-acetamido-9-(methylamino)-6-oxononyl]carbamate
CID 58480322
tert-butyl N-[4-(2-methoxyethoxy)butyl]carbamate
CID 58725633
(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
CID 122701703
tert-butyl 3-[2-[2-[2-[(5S)-4-oxo-5,9-bis(phenylmethoxycarbonylamino)nonoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 158029388
methyl N-[(5S)-11-aminooxy-1-(methoxycarbonylamino)-6-oxoundecan-5-yl]carbamate
CID 158264935
3-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] 1-O-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] propanedioate
CID 11569485
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[(5S)-9-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-methyl-6-oxononyl]carbamate
CID 161302032
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane
CID 159356747
tert-butyl N-[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-sulfanylidenehexan-2-yl]carbamate
CID 87186009

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate?
The IUPAC name of tert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate (CID 165074029) is tert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate is COCCOCCOC(=O)NCCCCC(NC(=O)OC(C)OOC)C(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate?
The InChIKey is MNZXPIWZQYTVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N3O11/c1-18(38-33-6)36-23(31)27-19(20(28)11-9-13-26-22(30)37-24(2,3)4)10-7-8-12-25-21(29)35-17-16-34-15-14-32-5/h18-19H,7-17H2,1-6H3,(H,25,29)(H,26,30)(H,27,31).
What are the key properties of tert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate?
tert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate has a molecular weight of 551.63 g/mol, XLogP of 2.44, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[2-(2-methoxyethoxy)ethoxycarbonylamino]-5-(1-methylperoxyethoxycarbonylamino)-4-oxononyl]carbamate is sourced from PubChem (CID 165074029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).