ethyl N-[6-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-5-methyl-6-oxohexyl]carbamate

C33H48N8O11 — CID 58340917

IUPACethyl N-[6-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-5-methyl-6-oxohexyl]carbamate
SMILESCCOC(=O)NCCCCC(C)C(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C33H48N8O11/c1-3-52-33(51)38-13-5-4-6-22(2)32(50)39-23(20-26(44)36-16-14-34-24(42)11-18-40-28(46)7-8-29(40)47)21-27(45)37-17-15-35-25(43)12-19-41-30(48)9-10-31(41)49/h7-10,22-23H,3-6,11-21H2,1-2H3,(H,34,42)(H,35,43)(H,36,44)(H,37,45)(H,38,51)(H,39,50)
InChIKeyZHLPMYOKOXWTJK-UHFFFAOYSA-N
MW732.79 g/mol
LogP-2.10
Rot. Bonds24

About ethyl N-[6-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-5-methyl-6-oxohexyl]carbamate

ethyl N-[6-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-5-methyl-6-oxohexyl]carbamate (PubChem CID 58340917) has the molecular formula C33H48N8O11 and a molecular weight of 732.79 g/mol. Its IUPAC name is ethyl N-[6-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-5-methyl-6-oxohexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-5-methyl-6-oxohexyl]carbamate
PubChem CID58340917
Molecular FormulaC33H48N8O11
Molecular Weight732.79 g/mol
Exact Mass732.34
IUPAC Nameethyl N-[6-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-5-methyl-6-oxohexyl]carbamate
SMILESCCOC(=O)NCCCCC(C)C(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C33H48N8O11/c1-3-52-33(51)38-13-5-4-6-22(2)32(50)39-23(20-26(44)36-16-14-34-24(42)11-18-40-28(46)7-8-29(40)47)21-27(45)37-17-15-35-25(43)12-19-41-30(48)9-10-31(41)49/h7-10,22-23H,3-6,11-21H2,1-2H3,(H,34,42)(H,35,43)(H,36,44)(H,37,45)(H,38,51)(H,39,50)
InChIKeyZHLPMYOKOXWTJK-UHFFFAOYSA-N
XLogP-2.10
TPSA258.59 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.79
LogP ≤ 5-2.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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-[6-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-5-methyl-6-oxohexyl]carbamate?
The IUPAC name of ethyl N-[6-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-5-methyl-6-oxohexyl]carbamate (CID 58340917) is ethyl N-[6-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-5-methyl-6-oxohexyl]carbamate.
What is the SMILES notation for ethyl N-[6-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-5-methyl-6-oxohexyl]carbamate?
The canonical SMILES for ethyl N-[6-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-5-methyl-6-oxohexyl]carbamate is CCOC(=O)NCCCCC(C)C(=O)NC(CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of ethyl N-[6-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-5-methyl-6-oxohexyl]carbamate?
The InChIKey is ZHLPMYOKOXWTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N8O11/c1-3-52-33(51)38-13-5-4-6-22(2)32(50)39-23(20-26(44)36-16-14-34-24(42)11-18-40-28(46)7-8-29(40)47)21-27(45)37-17-15-35-25(43)12-19-41-30(48)9-10-31(41)49/h7-10,22-23H,3-6,11-21H2,1-2H3,(H,34,42)(H,35,43)(H,36,44)(H,37,45)(H,38,51)(H,39,50).
What are the key properties of ethyl N-[6-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-5-methyl-6-oxohexyl]carbamate?
ethyl N-[6-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-5-methyl-6-oxohexyl]carbamate has a molecular weight of 732.79 g/mol, XLogP of -2.10, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-5-methyl-6-oxohexyl]carbamate is sourced from PubChem (CID 58340917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).