ethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione

C23H39N5O8 — CID 157403450

IUPACethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione
SMILESCCCC(=O)NCCNC(=O)C(CCCCNC(=O)OCC)NC(=O)OCC.CN1C(=O)C=CC1=O
InChIInChI=1S/C18H34N4O6.C5H5NO2/c1-4-9-15(23)19-12-13-20-16(24)14(22-18(26)28-6-3)10-7-8-11-21-17(25)27-5-2;1-6-4(7)2-3-5(6)8/h14H,4-13H2,1-3H3,(H,19,23)(H,20,24)(H,21,25)(H,22,26);2-3H,1H3
InChIKeyBNLDADQTILFGMT-UHFFFAOYSA-N
MW513.59 g/mol
LogP0.59
Rot. Bonds14

About ethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione

ethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione (PubChem CID 157403450) has the molecular formula C23H39N5O8 and a molecular weight of 513.59 g/mol. Its IUPAC name is ethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Nameethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione
PubChem CID157403450
Molecular FormulaC23H39N5O8
Molecular Weight513.59 g/mol
Exact Mass513.28
IUPAC Nameethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione
SMILESCCCC(=O)NCCNC(=O)C(CCCCNC(=O)OCC)NC(=O)OCC.CN1C(=O)C=CC1=O
InChIInChI=1S/C18H34N4O6.C5H5NO2/c1-4-9-15(23)19-12-13-20-16(24)14(22-18(26)28-6-3)10-7-8-11-21-17(25)27-5-2;1-6-4(7)2-3-5(6)8/h14H,4-13H2,1-3H3,(H,19,23)(H,20,24)(H,21,25)(H,22,26);2-3H,1H3
InChIKeyBNLDADQTILFGMT-UHFFFAOYSA-N
XLogP0.59
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 50.59
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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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione?
The IUPAC name of ethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione (CID 157403450) is ethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione.
What is the SMILES notation for ethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione?
The canonical SMILES for ethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione is CCCC(=O)NCCNC(=O)C(CCCCNC(=O)OCC)NC(=O)OCC.CN1C(=O)C=CC1=O.
What is the InChIKey of ethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione?
The InChIKey is BNLDADQTILFGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O6.C5H5NO2/c1-4-9-15(23)19-12-13-20-16(24)14(22-18(26)28-6-3)10-7-8-11-21-17(25)27-5-2;1-6-4(7)2-3-5(6)8/h14H,4-13H2,1-3H3,(H,19,23)(H,20,24)(H,21,25)(H,22,26);2-3H,1H3.
What are the key properties of ethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione?
ethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione has a molecular weight of 513.59 g/mol, XLogP of 0.59, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[2-(butanoylamino)ethylamino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate;1-methylpyrrole-2,5-dione is sourced from PubChem (CID 157403450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).