methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethenylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

C19H25N5O8 — CID 58350608

IUPACmethyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethenylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESC=C(NC(=O)C(=C)N1C(=O)C=CC1=O)NC(=O)C(CCCCNC(=O)OC)NC(=O)OC
InChIInChI=1S/C19H25N5O8/c1-11(24-14(25)8-9-15(24)26)16(27)21-12(2)22-17(28)13(23-19(30)32-4)7-5-6-10-20-18(29)31-3/h8-9,13H,1-2,5-7,10H2,3-4H3,(H,20,29)(H,21,27)(H,22,28)(H,23,30)
InChIKeyIRPSLQJILFYVQE-UHFFFAOYSA-N
MW451.44 g/mol
LogP-0.62
Rot. Bonds11

About methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethenylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate

methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethenylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 58350608) has the molecular formula C19H25N5O8 and a molecular weight of 451.44 g/mol. Its IUPAC name is methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethenylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethenylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
PubChem CID58350608
Molecular FormulaC19H25N5O8
Molecular Weight451.44 g/mol
Exact Mass451.17
IUPAC Namemethyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethenylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
SMILESC=C(NC(=O)C(=C)N1C(=O)C=CC1=O)NC(=O)C(CCCCNC(=O)OC)NC(=O)OC
InChIInChI=1S/C19H25N5O8/c1-11(24-14(25)8-9-15(24)26)16(27)21-12(2)22-17(28)13(23-19(30)32-4)7-5-6-10-20-18(29)31-3/h8-9,13H,1-2,5-7,10H2,3-4H3,(H,20,29)(H,21,27)(H,22,28)(H,23,30)
InChIKeyIRPSLQJILFYVQE-UHFFFAOYSA-N
XLogP-0.62
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethenylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethenylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate (CID 58350608) is methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethenylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethenylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethenylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is C=C(NC(=O)C(=C)N1C(=O)C=CC1=O)NC(=O)C(CCCCNC(=O)OC)NC(=O)OC.
What is the InChIKey of methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethenylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is IRPSLQJILFYVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O8/c1-11(24-14(25)8-9-15(24)26)16(27)21-12(2)22-17(28)13(23-19(30)32-4)7-5-6-10-20-18(29)31-3/h8-9,13H,1-2,5-7,10H2,3-4H3,(H,20,29)(H,21,27)(H,22,28)(H,23,30).
What are the key properties of methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethenylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate?
methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethenylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 451.44 g/mol, XLogP of -0.62, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethenylamino]-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 58350608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).