ethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C21H36N6O9S — CID 58340977

IUPACethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILES[3H]SONC1CC(=O)N(CCC(=O)NCCNC(=O)C(CCCCNC(=O)OCC)NC(=O)OCC)C1=O
InChIInChI=1S/C21H36N6O9S/c1-3-34-20(32)24-9-6-5-7-14(25-21(33)35-4-2)18(30)23-11-10-22-16(28)8-12-27-17(29)13-15(19(27)31)26-36-37/h14-15,26,37H,3-13H2,1-2H3,(H,22,28)(H,23,30)(H,24,32)(H,25,33)/i/hT
InChIKeyWOFZZRJRSLBAIZ-MNYXATJNSA-N
MW550.63 g/mol
LogP-0.87
Rot. Bonds18

About ethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

ethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 58340977) has the molecular formula C21H36N6O9S and a molecular weight of 550.63 g/mol. Its IUPAC name is ethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID58340977
Molecular FormulaC21H36N6O9S
Molecular Weight550.63 g/mol
Exact Mass550.23
IUPAC Nameethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILES[3H]SONC1CC(=O)N(CCC(=O)NCCNC(=O)C(CCCCNC(=O)OCC)NC(=O)OCC)C1=O
InChIInChI=1S/C21H36N6O9S/c1-3-34-20(32)24-9-6-5-7-14(25-21(33)35-4-2)18(30)23-11-10-22-16(28)8-12-27-17(29)13-15(19(27)31)26-36-37/h14-15,26,37H,3-13H2,1-2H3,(H,22,28)(H,23,30)(H,24,32)(H,25,33)/i/hT
InChIKeyWOFZZRJRSLBAIZ-MNYXATJNSA-N
XLogP-0.87
TPSA193.50 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 5-0.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate with MolForge

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Related Compounds

ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58841250
methane;methanethiol;2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate;2-(2-methoxyethoxy)ethyl N-[6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]carbamate;phosphane
CID 160888632
methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate
CID 58480607
2-acetamido-N-[1-amino-6-[3-[3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]-6-(propanoylamino)hexanamide
CID 70794476
(2S)-2-[3-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-[6-(3-ethylsulfanylpropanoylamino)hexyl]hexanamide
CID 135188506
(2,5-dioxopyrrolidin-1-yl) 2,6-bis(ethoxycarbonylamino)hexanoate;ethyl N-[6-(ethoxycarbonylamino)-1-oxo-1-(2-oxoethylamino)hexan-2-yl]carbamate
CID 160808302
2,6-bis[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-N-[2-methyl-1-(2-methylbutan-2-yloxy)propan-2-yl]hexanamide
CID 177058128
(2,5-dioxopyrrolidin-1-yl) 2-(ethoxycarbonylamino)-6-(propanoylamino)hexanoate
CID 88950084
cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide
CID 158153023
N-[1-amino-6-[3-[4-[4-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxypropanoylamino]-1-oxohexan-2-yl]dodecanamide
CID 155356353
6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-2-[3-[3-[2-acetamido-3-(2-hydroxyethylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-N-ethylhexanamide
CID 89375518
2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethyl N-ethylcarbamate
CID 167208030

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 58340977) is ethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is [3H]SONC1CC(=O)N(CCC(=O)NCCNC(=O)C(CCCCNC(=O)OCC)NC(=O)OCC)C1=O.
What is the InChIKey of ethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is WOFZZRJRSLBAIZ-MNYXATJNSA-N. The full InChI is InChI=1S/C21H36N6O9S/c1-3-34-20(32)24-9-6-5-7-14(25-21(33)35-4-2)18(30)23-11-10-22-16(28)8-12-27-17(29)13-15(19(27)31)26-36-37/h14-15,26,37H,3-13H2,1-2H3,(H,22,28)(H,23,30)(H,24,32)(H,25,33)/i/hT.
What are the key properties of ethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
ethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 550.63 g/mol, XLogP of -0.87, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 58340977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).