(2S)-N-[2-[[(3S)-1-amino-1,4-dioxoheptan-3-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide

C15H26N4O4 — CID 169281316

IUPAC(2S)-N-[2-[[(3S)-1-amino-1,4-dioxoheptan-3-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide
SMILESCCCC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C
InChIInChI=1S/C15H26N4O4/c1-3-5-12(20)10(8-13(16)21)18-14(22)9-17-15(23)11-6-4-7-19(11)2/h10-11H,3-9H2,1-2H3,(H2,16,21)(H,17,23)(H,18,22)/t10-,11-/m0/s1
InChIKeyAEPDMUACPLNJMR-QWRGUYRKSA-N
MW326.40 g/mol
LogP-1.07
Rot. Bonds9

About (2S)-N-[2-[[(3S)-1-amino-1,4-dioxoheptan-3-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide

(2S)-N-[2-[[(3S)-1-amino-1,4-dioxoheptan-3-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 169281316) has the molecular formula C15H26N4O4 and a molecular weight of 326.40 g/mol. Its IUPAC name is (2S)-N-[2-[[(3S)-1-amino-1,4-dioxoheptan-3-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[[(3S)-1-amino-1,4-dioxoheptan-3-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide
PubChem CID169281316
Molecular FormulaC15H26N4O4
Molecular Weight326.40 g/mol
Exact Mass326.20
IUPAC Name(2S)-N-[2-[[(3S)-1-amino-1,4-dioxoheptan-3-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide
SMILESCCCC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C
InChIInChI=1S/C15H26N4O4/c1-3-5-12(20)10(8-13(16)21)18-14(22)9-17-15(23)11-6-4-7-19(11)2/h10-11H,3-9H2,1-2H3,(H2,16,21)(H,17,23)(H,18,22)/t10-,11-/m0/s1
InChIKeyAEPDMUACPLNJMR-QWRGUYRKSA-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 (2S)-N-[2-[[(3S)-1-amino-1,4-dioxoheptan-3-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[[(3S)-1-amino-1,4-dioxoheptan-3-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide (CID 169281316) is (2S)-N-[2-[[(3S)-1-amino-1,4-dioxoheptan-3-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[[(3S)-1-amino-1,4-dioxoheptan-3-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[[(3S)-1-amino-1,4-dioxoheptan-3-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide is CCCC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C.
What is the InChIKey of (2S)-N-[2-[[(3S)-1-amino-1,4-dioxoheptan-3-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is AEPDMUACPLNJMR-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H26N4O4/c1-3-5-12(20)10(8-13(16)21)18-14(22)9-17-15(23)11-6-4-7-19(11)2/h10-11H,3-9H2,1-2H3,(H2,16,21)(H,17,23)(H,18,22)/t10-,11-/m0/s1.
What are the key properties of (2S)-N-[2-[[(3S)-1-amino-1,4-dioxoheptan-3-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide?
(2S)-N-[2-[[(3S)-1-amino-1,4-dioxoheptan-3-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-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 (2S)-N-[2-[[(3S)-1-amino-1,4-dioxoheptan-3-yl]amino]-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 169281316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).