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

C21H33N5O8 — CID 58841250

IUPACethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C21H33N5O8/c1-3-33-20(31)24-11-6-5-7-15(25-21(32)34-4-2)19(30)23-13-12-22-16(27)10-14-26-17(28)8-9-18(26)29/h8-9,15H,3-7,10-14H2,1-2H3,(H,22,27)(H,23,30)(H,24,31)(H,25,32)
InChIKeyFHTISJWBOKXDDC-UHFFFAOYSA-N
MW483.52 g/mol
LogP-0.44
Rot. Bonds15

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

ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 58841250) has the molecular formula C21H33N5O8 and a molecular weight of 483.52 g/mol. Its IUPAC name is ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID58841250
Molecular FormulaC21H33N5O8
Molecular Weight483.52 g/mol
Exact Mass483.23
IUPAC Nameethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C21H33N5O8/c1-3-33-20(31)24-11-6-5-7-15(25-21(32)34-4-2)19(30)23-13-12-22-16(27)10-14-26-17(28)8-9-18(26)29/h8-9,15H,3-7,10-14H2,1-2H3,(H,22,27)(H,23,30)(H,24,31)(H,25,32)
InChIKeyFHTISJWBOKXDDC-UHFFFAOYSA-N
XLogP-0.44
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methoxymethyl N-[6-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-(2-hydroxyethoxycarbonylamino)-6-oxohexyl]carbamate
CID 58480607
cyclopent-4-ene-1,3-dione;2,6-diacetamido-N-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]hexanamide
CID 158153023
ethyl N-[1-[2-[3-[2,5-dioxo-3-(tritiosulfanyloxyamino)pyrrolidin-1-yl]propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 58340977
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
3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxoheptyl]propanamide
CID 21299485
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxoheptyl]propanamide
CID 58587501
ethyl N-[1-[[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-5-[1-(2-methylpropanoylamino)ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 88859808
2-acetamido-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanamide;2-acetamido-3-sulfanylpropanamide
CID 162166379
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-propylhexanamide
CID 70965533
tert-butyl 3-[2-[2-[2-[2-[[(2S)-2-[3-[2-[2-[2-[2-[[(2S)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[3-[2-[2-[2-[2-[[(2R)-2,6-bis[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170261737
3-[[(2S)-2-[[4-[[(2S)-1-(2-carboxyethylamino)-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2,3-bis[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]propanoic acid
CID 163282816
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide
CID 58587498

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 58841250) is ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is CCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is FHTISJWBOKXDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O8/c1-3-33-20(31)24-11-6-5-7-15(25-21(32)34-4-2)19(30)23-13-12-22-16(27)10-14-26-17(28)8-9-18(26)29/h8-9,15H,3-7,10-14H2,1-2H3,(H,22,27)(H,23,30)(H,24,31)(H,25,32).
What are the key properties of ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 483.52 g/mol, XLogP of -0.44, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 58841250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).