1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione

C14H21N3O4 — CID 121290189

IUPAC1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione
SMILESCC(=O)[C@@H](N)CCCNCC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C14H21N3O4/c1-10(18)12(15)3-2-7-16-9-11(19)6-8-17-13(20)4-5-14(17)21/h4-5,12,16H,2-3,6-9,15H2,1H3/t12-/m0/s1
InChIKeyQSOMCDQZSKWPGQ-LBPRGKRZSA-N
MW295.34 g/mol
LogP-0.84
Rot. Bonds10

About 1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione

1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione (PubChem CID 121290189) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione
PubChem CID121290189
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione
SMILESCC(=O)[C@@H](N)CCCNCC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C14H21N3O4/c1-10(18)12(15)3-2-7-16-9-11(19)6-8-17-13(20)4-5-14(17)21/h4-5,12,16H,2-3,6-9,15H2,1H3/t12-/m0/s1
InChIKeyQSOMCDQZSKWPGQ-LBPRGKRZSA-N
XLogP-0.84
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione (CID 121290189) is 1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione is CC(=O)[C@@H](N)CCCNCC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione?
The InChIKey is QSOMCDQZSKWPGQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10(18)12(15)3-2-7-16-9-11(19)6-8-17-13(20)4-5-14(17)21/h4-5,12,16H,2-3,6-9,15H2,1H3/t12-/m0/s1.
What are the key properties of 1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione?
1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione has a molecular weight of 295.34 g/mol, XLogP of -0.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(4S)-4-amino-5-oxohexyl]amino]-3-oxobutyl]pyrrole-2,5-dione is sourced from PubChem (CID 121290189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).