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

C35H47N9O13 — CID 58341429

IUPACethyl N-[1-[[1,5-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESC=C(NC(=O)CCN1C(=O)C=CC1=O)NC(=O)CC(CC(=O)NC(=C)NC(=O)CCN1C(=O)C=CC1=O)NC(=O)C(CCCCNC(=O)OCC)NC(=O)OCC
InChIInChI=1S/C35H47N9O13/c1-5-56-34(54)36-16-8-7-9-24(42-35(55)57-6-2)33(53)41-23(19-27(47)39-21(3)37-25(45)14-17-43-29(49)10-11-30(43)50)20-28(48)40-22(4)38-26(46)15-18-44-31(51)12-13-32(44)52/h10-13,23-24H,3-9,14-20H2,1-2H3,(H,36,54)(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,41,53)(H,42,55)
InChIKeyQXUHGNHPBUGYFL-UHFFFAOYSA-N
MW801.81 g/mol
LogP-1.68
Rot. Bonds24

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

ethyl N-[1-[[1,5-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 58341429) has the molecular formula C35H47N9O13 and a molecular weight of 801.81 g/mol. Its IUPAC name is ethyl N-[1-[[1,5-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[1,5-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID58341429
Molecular FormulaC35H47N9O13
Molecular Weight801.81 g/mol
Exact Mass801.33
IUPAC Nameethyl N-[1-[[1,5-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESC=C(NC(=O)CCN1C(=O)C=CC1=O)NC(=O)CC(CC(=O)NC(=C)NC(=O)CCN1C(=O)C=CC1=O)NC(=O)C(CCCCNC(=O)OCC)NC(=O)OCC
InChIInChI=1S/C35H47N9O13/c1-5-56-34(54)36-16-8-7-9-24(42-35(55)57-6-2)33(53)41-23(19-27(47)39-21(3)37-25(45)14-17-43-29(49)10-11-30(43)50)20-28(48)40-22(4)38-26(46)15-18-44-31(51)12-13-32(44)52/h10-13,23-24H,3-9,14-20H2,1-2H3,(H,36,54)(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,41,53)(H,42,55)
InChIKeyQXUHGNHPBUGYFL-UHFFFAOYSA-N
XLogP-1.68
TPSA296.92 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.81
LogP ≤ 5-1.68
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[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-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[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[1,5-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 58341429) is ethyl N-[1-[[1,5-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-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[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[1,5-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is C=C(NC(=O)CCN1C(=O)C=CC1=O)NC(=O)CC(CC(=O)NC(=C)NC(=O)CCN1C(=O)C=CC1=O)NC(=O)C(CCCCNC(=O)OCC)NC(=O)OCC.
What is the InChIKey of ethyl N-[1-[[1,5-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is QXUHGNHPBUGYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N9O13/c1-5-56-34(54)36-16-8-7-9-24(42-35(55)57-6-2)33(53)41-23(19-27(47)39-21(3)37-25(45)14-17-43-29(49)10-11-30(43)50)20-28(48)40-22(4)38-26(46)15-18-44-31(51)12-13-32(44)52/h10-13,23-24H,3-9,14-20H2,1-2H3,(H,36,54)(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,41,53)(H,42,55).
What are the key properties of ethyl N-[1-[[1,5-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
ethyl N-[1-[[1,5-bis[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 801.81 g/mol, XLogP of -1.68, 24 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[1-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethenylamino]-1,5-dioxopentan-3-yl]amino]-6-(ethoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 58341429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).