ethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C34H49N9O13 — CID 59335550

IUPACethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C34H49N9O13/c1-3-55-33(53)39-14-6-5-7-22(41-34(54)56-4-2)32(52)40-23(31(51)38-18-17-36-25(45)13-20-43-29(49)10-11-30(43)50)21-26(46)37-16-15-35-24(44)12-19-42-27(47)8-9-28(42)48/h8-11,22-23H,3-7,12-21H2,1-2H3,(H,35,44)(H,36,45)(H,37,46)(H,38,51)(H,39,53)(H,40,52)(H,41,54)
InChIKeySQDYEPSXUZYIJZ-UHFFFAOYSA-N
MW791.82 g/mol
LogP-3.01
Rot. Bonds25

About ethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate

ethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 59335550) has the molecular formula C34H49N9O13 and a molecular weight of 791.82 g/mol. Its IUPAC name is ethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID59335550
Molecular FormulaC34H49N9O13
Molecular Weight791.82 g/mol
Exact Mass791.34
IUPAC Nameethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESCCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C34H49N9O13/c1-3-55-33(53)39-14-6-5-7-22(41-34(54)56-4-2)32(52)40-23(31(51)38-18-17-36-25(45)13-20-43-29(49)10-11-30(43)50)21-26(46)37-16-15-35-24(44)12-19-42-27(47)8-9-28(42)48/h8-11,22-23H,3-7,12-21H2,1-2H3,(H,35,44)(H,36,45)(H,37,46)(H,38,51)(H,39,53)(H,40,52)(H,41,54)
InChIKeySQDYEPSXUZYIJZ-UHFFFAOYSA-N
XLogP-3.01
TPSA296.92 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.82
LogP ≤ 5-3.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 59335550) is ethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is CCOC(=O)NCCCCC(NC(=O)OCC)C(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of ethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is SQDYEPSXUZYIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N9O13/c1-3-55-33(53)39-14-6-5-7-22(41-34(54)56-4-2)32(52)40-23(31(51)38-18-17-36-25(45)13-20-43-29(49)10-11-30(43)50)21-26(46)37-16-15-35-24(44)12-19-42-27(47)8-9-28(42)48/h8-11,22-23H,3-7,12-21H2,1-2H3,(H,35,44)(H,36,45)(H,37,46)(H,38,51)(H,39,53)(H,40,52)(H,41,54).
What are the key properties of ethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
ethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 791.82 g/mol, XLogP of -3.01, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[1,4-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,4-dioxobutan-2-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 59335550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).