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

C19H29N5O8 — CID 58771418

IUPACmethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate
SMILESCCCC(NC(=O)OC)C(NC(=O)OC)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C19H29N5O8/c1-4-5-12(22-18(29)31-2)16(23-19(30)32-3)17(28)21-10-9-20-13(25)8-11-24-14(26)6-7-15(24)27/h6-7,12,16H,4-5,8-11H2,1-3H3,(H,20,25)(H,21,28)(H,22,29)(H,23,30)
InChIKeyHXRMSABSRZMCKZ-UHFFFAOYSA-N
MW455.47 g/mol
LogP-1.22
Rot. Bonds12

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

methyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate (PubChem CID 58771418) has the molecular formula C19H29N5O8 and a molecular weight of 455.47 g/mol. Its IUPAC name is methyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate
PubChem CID58771418
Molecular FormulaC19H29N5O8
Molecular Weight455.47 g/mol
Exact Mass455.20
IUPAC Namemethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate
SMILESCCCC(NC(=O)OC)C(NC(=O)OC)C(=O)NCCNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C19H29N5O8/c1-4-5-12(22-18(29)31-2)16(23-19(30)32-3)17(28)21-10-9-20-13(25)8-11-24-14(26)6-7-15(24)27/h6-7,12,16H,4-5,8-11H2,1-3H3,(H,20,25)(H,21,28)(H,22,29)(H,23,30)
InChIKeyHXRMSABSRZMCKZ-UHFFFAOYSA-N
XLogP-1.22
TPSA172.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 methyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate (CID 58771418) is methyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[3-(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)NCCNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of methyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate?
The InChIKey is HXRMSABSRZMCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O8/c1-4-5-12(22-18(29)31-2)16(23-19(30)32-3)17(28)21-10-9-20-13(25)8-11-24-14(26)6-7-15(24)27/h6-7,12,16H,4-5,8-11H2,1-3H3,(H,20,25)(H,21,28)(H,22,29)(H,23,30).
What are the key properties of methyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate?
methyl N-[1-[2-[3-(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 -1.22, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-2-(methoxycarbonylamino)-1-oxohexan-3-yl]carbamate is sourced from PubChem (CID 58771418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).