N-[(3S)-1-amino-1,4-dioxoheptan-3-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide

C15H26N4O4 — CID 169281322

IUPACN-[(3S)-1-amino-1,4-dioxoheptan-3-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide
SMILESCCCC(=O)[C@H](CC(N)=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)/t10-,11?/m0/s1
InChIKeyLQUGSJNYGMWESQ-VUWPPUDQSA-N
MW326.40 g/mol
LogP-1.07
Rot. Bonds9

About N-[(3S)-1-amino-1,4-dioxoheptan-3-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide

N-[(3S)-1-amino-1,4-dioxoheptan-3-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 169281322) has the molecular formula C15H26N4O4 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[(3S)-1-amino-1,4-dioxoheptan-3-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-amino-1,4-dioxoheptan-3-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID169281322
Molecular FormulaC15H26N4O4
Molecular Weight326.40 g/mol
Exact Mass326.20
IUPAC NameN-[(3S)-1-amino-1,4-dioxoheptan-3-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide
SMILESCCCC(=O)[C@H](CC(N)=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)/t10-,11?/m0/s1
InChIKeyLQUGSJNYGMWESQ-VUWPPUDQSA-N
XLogP-1.07
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-1.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-amino-1,4-dioxoheptan-3-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(3S)-1-amino-1,4-dioxoheptan-3-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide (CID 169281322) is N-[(3S)-1-amino-1,4-dioxoheptan-3-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-amino-1,4-dioxoheptan-3-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(3S)-1-amino-1,4-dioxoheptan-3-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide is CCCC(=O)[C@H](CC(N)=O)NC(=O)C1CCCN1C(=O)CNC.
What is the InChIKey of N-[(3S)-1-amino-1,4-dioxoheptan-3-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is LQUGSJNYGMWESQ-VUWPPUDQSA-N. 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)/t10-,11?/m0/s1.
What are the key properties of N-[(3S)-1-amino-1,4-dioxoheptan-3-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide?
N-[(3S)-1-amino-1,4-dioxoheptan-3-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 326.40 g/mol, XLogP of -1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-amino-1,4-dioxoheptan-3-yl]-1-[2-(methylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169281322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).