methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate

C19H29N5O8 — CID 58233803

IUPACmethyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate
SMILESCCCC(NC(=O)OC)C(NC(=O)OC)C(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O
InChIInChI=1S/C19H29N5O8/c1-6-7-12(22-18(29)31-4)15(23-19(30)32-5)17(28)21-11(3)20-16(27)10(2)24-13(25)8-9-14(24)26/h8-12,15H,6-7H2,1-5H3,(H,20,27)(H,21,28)(H,22,29)(H,23,30)
InChIKeyKELXUBBMVLIIGD-UHFFFAOYSA-N
MW455.47 g/mol
LogP-0.87
Rot. Bonds10

About methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate

methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate (PubChem CID 58233803) has the molecular formula C19H29N5O8 and a molecular weight of 455.47 g/mol. Its IUPAC name is methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate
PubChem CID58233803
Molecular FormulaC19H29N5O8
Molecular Weight455.47 g/mol
Exact Mass455.20
IUPAC Namemethyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate
SMILESCCCC(NC(=O)OC)C(NC(=O)OC)C(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O
InChIInChI=1S/C19H29N5O8/c1-6-7-12(22-18(29)31-4)15(23-19(30)32-5)17(28)21-11(3)20-16(27)10(2)24-13(25)8-9-14(24)26/h8-12,15H,6-7H2,1-5H3,(H,20,27)(H,21,28)(H,22,29)(H,23,30)
InChIKeyKELXUBBMVLIIGD-UHFFFAOYSA-N
XLogP-0.87
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

CID 18339258
CID 18339258
CID 23547207
CID 23547207
CID 23578059
CID 23578059
CID 57583330
CID 57583330
CID 57757392
CID 57757392
CID 58233802
CID 58233802
CID 58331330
CID 58331330
CID 58341429
CID 58341429
CID 58350608
CID 58350608
CID 58692085
CID 58692085
CID 58771415
CID 58771415
CID 58771417
CID 58771417

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate?
The IUPAC name of methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate (CID 58233803) is methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate?
The canonical SMILES for methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate is CCCC(NC(=O)OC)C(NC(=O)OC)C(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O.
What is the InChIKey of methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate?
The InChIKey is KELXUBBMVLIIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O8/c1-6-7-12(22-18(29)31-4)15(23-19(30)32-5)17(28)21-11(3)20-16(27)10(2)24-13(25)8-9-14(24)26/h8-12,15H,6-7H2,1-5H3,(H,20,27)(H,21,28)(H,22,29)(H,23,30).
What are the key properties of methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate?
methyl N-[1-[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate has a molecular weight of 455.47 g/mol, XLogP of -0.87, 10 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)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate is sourced from PubChem (CID 58233803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).