ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial

C24H43N3O10 — CID 90701699

IUPACethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial
SMILESC=O.CCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NCCOCCCC=O.O=CCCCC=O
InChIInChI=1S/C18H33N3O7.C5H8O2.CH2O/c1-3-27-17(24)20-10-6-5-9-15(21-18(25)28-4-2)16(23)19-11-14-26-13-8-7-12-22;6-4-2-1-3-5-7;1-2/h12,15H,3-11,13-14H2,1-2H3,(H,19,23)(H,20,24)(H,21,25);4-5H,1-3H2;1H2
InChIKeyOVCRKHKGSUSRTG-UHFFFAOYSA-N
MW533.62 g/mol
LogP1.50
Rot. Bonds20

About ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial

ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial (PubChem CID 90701699) has the molecular formula C24H43N3O10 and a molecular weight of 533.62 g/mol. Its IUPAC name is ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial.

Molecular Properties

Compound Nameethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial
PubChem CID90701699
Molecular FormulaC24H43N3O10
Molecular Weight533.62 g/mol
Exact Mass533.29
IUPAC Nameethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial
SMILESC=O.CCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NCCOCCCC=O.O=CCCCC=O
InChIInChI=1S/C18H33N3O7.C5H8O2.CH2O/c1-3-27-17(24)20-10-6-5-9-15(21-18(25)28-4-2)16(23)19-11-14-26-13-8-7-12-22;6-4-2-1-3-5-7;1-2/h12,15H,3-11,13-14H2,1-2H3,(H,19,23)(H,20,24)(H,21,25);4-5H,1-3H2;1H2
InChIKeyOVCRKHKGSUSRTG-UHFFFAOYSA-N
XLogP1.50
TPSA183.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial with MolForge

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Related Compounds

Glycine, N-(N2,N6-diacetyl-L-lysyl)-, butyl ester
CID 22216359
l-Norvalyl-l-norvaline, N-methoxycarbonyl-, hexyl ester
CID 91714331
l-Norvalyl-l-norvaline, N-ethoxycarbonyl-, propyl ester
CID 91718577
l-Norvalyl-l-norvaline, N-ethoxycarbonyl-, butyl ester
CID 91718578
l-Norvalyl-l-norvaline, N-ethoxycarbonyl-, hexyl ester
CID 91718579
l-Norleucyl-l-norleucine, N-methoxycarbonyl-, ethyl ester
CID 91718604
l-Norleucyl-l-norleucine, N-methoxycarbonyl-, propyl ester
CID 91718605
D-Norleucyl-D-norleucine, N-methoxycarbonyl-, isobutyl ester
CID 91718606
D-Norleucyl-D-norleucine, N-methoxycarbonyl-, butyl ester
CID 91718607
D-Norleucyl-D-norleucine, N-methoxycarbonyl-, pentyl ester
CID 91718608
l-Norvalyl-l-norvaline, N-ethoxycarbonyl-, heptyl ester
CID 91718830
l-Norleucyl-l-norleucine, N-methoxycarbonyl-, hexyl ester
CID 91718916

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial?
The IUPAC name of ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial (CID 90701699) is ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial.
What is the SMILES notation for ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial?
The canonical SMILES for ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial is C=O.CCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NCCOCCCC=O.O=CCCCC=O.
What is the InChIKey of ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial?
The InChIKey is OVCRKHKGSUSRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O7.C5H8O2.CH2O/c1-3-27-17(24)20-10-6-5-9-15(21-18(25)28-4-2)16(23)19-11-14-26-13-8-7-12-22;6-4-2-1-3-5-7;1-2/h12,15H,3-11,13-14H2,1-2H3,(H,19,23)(H,20,24)(H,21,25);4-5H,1-3H2;1H2.
What are the key properties of ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial?
ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial has a molecular weight of 533.62 g/mol, XLogP of 1.50, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-[2-(4-oxobutoxy)ethylamino]hexan-2-yl]carbamate;formaldehyde;pentanedial is sourced from PubChem (CID 90701699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).