3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide

C16H23N5O5 — CID 91605430

IUPAC3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide
SMILESC=C1C=CC(=O)N1CC(=O)NCNC(=O)CC(CC(=O)NC)NC(C)=O
InChIInChI=1S/C16H23N5O5/c1-10-4-5-16(26)21(10)8-15(25)19-9-18-14(24)7-12(20-11(2)22)6-13(23)17-3/h4-5,12H,1,6-9H2,2-3H3,(H,17,23)(H,18,24)(H,19,25)(H,20,22)
InChIKeyYLSPQQUOGZHGIQ-UHFFFAOYSA-N
MW365.39 g/mol
LogP-1.88
Rot. Bonds9

About 3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide

3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide (PubChem CID 91605430) has the molecular formula C16H23N5O5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide.

Molecular Properties

Compound Name3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide
PubChem CID91605430
Molecular FormulaC16H23N5O5
Molecular Weight365.39 g/mol
Exact Mass365.17
IUPAC Name3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide
SMILESC=C1C=CC(=O)N1CC(=O)NCNC(=O)CC(CC(=O)NC)NC(C)=O
InChIInChI=1S/C16H23N5O5/c1-10-4-5-16(26)21(10)8-15(25)19-9-18-14(24)7-12(20-11(2)22)6-13(23)17-3/h4-5,12H,1,6-9H2,2-3H3,(H,17,23)(H,18,24)(H,19,25)(H,20,22)
InChIKeyYLSPQQUOGZHGIQ-UHFFFAOYSA-N
XLogP-1.88
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-N-(2-amino-2-oxoethyl)-N-methyl-1-(3-methylbut-2-enoyl)-3-(prop-2-enylcarbamoylamino)pyrrolidine-2-carboxamide
CID 11865821
3-(2,6-diacetamidohexanoylamino)-N,N'-bis[(2,5-dioxopyrrol-1-yl)methyl]pentanediamide
CID 58692085
N,N'-bis[2-[2-(2,5-dioxopyrrol-1-yl)prop-2-enoylamino]ethyl]-3-(methylamino)pentanediamide
CID 68176571
6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-methyl-2-(prop-1-en-2-ylamino)hexanamide
CID 68201115
N,N'-bis[1-[2-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyl]-3-(methylamino)pentanediamide
CID 88859806
N-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]butanamide
CID 90949066
3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-[3-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]propyl]pentanediamide
CID 90976683
N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-(formamidomethyl)-3-(3-methylbutanoylamino)pentanediamide
CID 90980015
3-(2,2-dimethylbutanoylamino)-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide
CID 90993842
3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide
CID 91432403
5-(carbamoylamino)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-N-(2-oxopropyl)pentanamide
CID 129198425
2-[Piperidin-4-yl(propanoyl)amino]-1,2-dihydropyridine-6-carboxamide
CID 173104415

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide?
The IUPAC name of 3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide (CID 91605430) is 3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide.
What is the SMILES notation for 3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide?
The canonical SMILES for 3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide is C=C1C=CC(=O)N1CC(=O)NCNC(=O)CC(CC(=O)NC)NC(C)=O.
What is the InChIKey of 3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide?
The InChIKey is YLSPQQUOGZHGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O5/c1-10-4-5-16(26)21(10)8-15(25)19-9-18-14(24)7-12(20-11(2)22)6-13(23)17-3/h4-5,12H,1,6-9H2,2-3H3,(H,17,23)(H,18,24)(H,19,25)(H,20,22).
What are the key properties of 3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide?
3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide has a molecular weight of 365.39 g/mol, XLogP of -1.88, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-methyl-N'-[[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]methyl]pentanediamide is sourced from PubChem (CID 91605430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).