N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide

C19H28N6O7 — CID 90980015

IUPACN-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide
SMILESCC(C)CC(=O)NC(CC(=O)NCNC=O)CC(=O)NCNC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C19H28N6O7/c1-12(2)5-16(29)24-13(6-14(27)21-9-20-11-26)7-15(28)22-10-23-17(30)8-25-18(31)3-4-19(25)32/h3-4,11-13H,5-10H2,1-2H3,(H,20,26)(H,21,27)(H,22,28)(H,23,30)(H,24,29)
InChIKeyBYODCCBKYCSAPR-UHFFFAOYSA-N
MW452.47 g/mol
LogP-2.77
Rot. Bonds14

About N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide

N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide (PubChem CID 90980015) has the molecular formula C19H28N6O7 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide.

Molecular Properties

Compound NameN-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide
PubChem CID90980015
Molecular FormulaC19H28N6O7
Molecular Weight452.47 g/mol
Exact Mass452.20
IUPAC NameN-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide
SMILESCC(C)CC(=O)NC(CC(=O)NCNC=O)CC(=O)NCNC(=O)CN1C(=O)C=CC1=O
InChIInChI=1S/C19H28N6O7/c1-12(2)5-16(29)24-13(6-14(27)21-9-20-11-26)7-15(28)22-10-23-17(30)8-25-18(31)3-4-19(25)32/h3-4,11-13H,5-10H2,1-2H3,(H,20,26)(H,21,27)(H,22,28)(H,23,30)(H,24,29)
InChIKeyBYODCCBKYCSAPR-UHFFFAOYSA-N
XLogP-2.77
TPSA182.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 5-2.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide?
The IUPAC name of N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide (CID 90980015) is N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide.
What is the SMILES notation for N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide?
The canonical SMILES for N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide is CC(C)CC(=O)NC(CC(=O)NCNC=O)CC(=O)NCNC(=O)CN1C(=O)C=CC1=O.
What is the InChIKey of N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide?
The InChIKey is BYODCCBKYCSAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O7/c1-12(2)5-16(29)24-13(6-14(27)21-9-20-11-26)7-15(28)22-10-23-17(30)8-25-18(31)3-4-19(25)32/h3-4,11-13H,5-10H2,1-2H3,(H,20,26)(H,21,27)(H,22,28)(H,23,30)(H,24,29).
What are the key properties of N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide?
N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide has a molecular weight of 452.47 g/mol, XLogP of -2.77, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide is sourced from PubChem (CID 90980015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).