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

C35H51N9O13 — CID 58841294

IUPACethyl N-[1-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-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)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C35H51N9O13/c1-3-56-34(54)40-14-6-5-7-24(42-35(55)57-4-2)33(53)41-23(21-27(47)38-17-15-36-25(45)12-19-43-29(49)8-9-30(43)50)22-28(48)39-18-16-37-26(46)13-20-44-31(51)10-11-32(44)52/h8-11,23-24H,3-7,12-22H2,1-2H3,(H,36,45)(H,37,46)(H,38,47)(H,39,48)(H,40,54)(H,41,53)(H,42,55)
InChIKeyCJCCPWOQGVWSEO-UHFFFAOYSA-N
MW805.84 g/mol
LogP-2.62
Rot. Bonds26

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

ethyl N-[1-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 58841294) has the molecular formula C35H51N9O13 and a molecular weight of 805.84 g/mol. Its IUPAC name is ethyl N-[1-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID58841294
Molecular FormulaC35H51N9O13
Molecular Weight805.84 g/mol
Exact Mass805.36
IUPAC Nameethyl N-[1-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-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)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C35H51N9O13/c1-3-56-34(54)40-14-6-5-7-24(42-35(55)57-4-2)33(53)41-23(21-27(47)38-17-15-36-25(45)12-19-43-29(49)8-9-30(43)50)22-28(48)39-18-16-37-26(46)13-20-44-31(51)10-11-32(44)52/h8-11,23-24H,3-7,12-22H2,1-2H3,(H,36,45)(H,37,46)(H,38,47)(H,39,48)(H,40,54)(H,41,53)(H,42,55)
InChIKeyCJCCPWOQGVWSEO-UHFFFAOYSA-N
XLogP-2.62
TPSA296.92 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.84
LogP ≤ 5-2.62
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-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 58841294) is ethyl N-[1-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-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)CC(=O)NCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of ethyl N-[1-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is CJCCPWOQGVWSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N9O13/c1-3-56-34(54)40-14-6-5-7-24(42-35(55)57-4-2)33(53)41-23(21-27(47)38-17-15-36-25(45)12-19-43-29(49)8-9-30(43)50)22-28(48)39-18-16-37-26(46)13-20-44-31(51)10-11-32(44)52/h8-11,23-24H,3-7,12-22H2,1-2H3,(H,36,45)(H,37,46)(H,38,47)(H,39,48)(H,40,54)(H,41,53)(H,42,55).
What are the key properties of ethyl N-[1-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
ethyl N-[1-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 805.84 g/mol, XLogP of -2.62, 26 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[1,5-bis[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 58841294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).