[3-[[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]azanium

C15H27N4O4+ — CID 163752003

IUPAC[3-[[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]azanium
SMILESCCCC(=O)C(CC([NH3+])=O)NC(=O)C1CCCN1C(=O)CNC
InChIInChI=1S/C15H26N4O4/c1-3-5-12(20)10(8-13(16)21)18-15(23)11-6-4-7-19(11)14(22)9-17-2/h10-11,17H,3-9H2,1-2H3,(H2,16,21)(H,18,23)/p+1
InChIKeyLQUGSJNYGMWESQ-UHFFFAOYSA-O
MW327.41 g/mol
LogP-1.79
Rot. Bonds9

About [3-[[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]azanium

[3-[[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]azanium (PubChem CID 163752003) has the molecular formula C15H27N4O4+ and a molecular weight of 327.41 g/mol. Its IUPAC name is [3-[[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]azanium.

Molecular Properties

Compound Name[3-[[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]azanium
PubChem CID163752003
Molecular FormulaC15H27N4O4+
Molecular Weight327.41 g/mol
Exact Mass327.20
IUPAC Name[3-[[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]azanium
SMILESCCCC(=O)C(CC([NH3+])=O)NC(=O)C1CCCN1C(=O)CNC
InChIInChI=1S/C15H26N4O4/c1-3-5-12(20)10(8-13(16)21)18-15(23)11-6-4-7-19(11)14(22)9-17-2/h10-11,17H,3-9H2,1-2H3,(H2,16,21)(H,18,23)/p+1
InChIKeyLQUGSJNYGMWESQ-UHFFFAOYSA-O
XLogP-1.79
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]azanium?
The IUPAC name of [3-[[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]azanium (CID 163752003) is [3-[[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]azanium.
What is the SMILES notation for [3-[[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]azanium?
The canonical SMILES for [3-[[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]azanium is CCCC(=O)C(CC([NH3+])=O)NC(=O)C1CCCN1C(=O)CNC.
What is the InChIKey of [3-[[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]azanium?
The InChIKey is LQUGSJNYGMWESQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H26N4O4/c1-3-5-12(20)10(8-13(16)21)18-15(23)11-6-4-7-19(11)14(22)9-17-2/h10-11,17H,3-9H2,1-2H3,(H2,16,21)(H,18,23)/p+1.
What are the key properties of [3-[[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]azanium?
[3-[[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]azanium has a molecular weight of 327.41 g/mol, XLogP of -1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-[2-(methylamino)acetyl]pyrrolidine-2-carbonyl]amino]-4-oxoheptanoyl]azanium is sourced from PubChem (CID 163752003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).