(3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-methyl-1,4-diazepan-2-one

C15H26N4O3 — CID 44561191

IUPAC(3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)CN1CCCCC1=O
InChIInChI=1S/C15H26N4O3/c1-11-15(22)17-6-4-8-19(11)14(21)9-12(16)10-18-7-3-2-5-13(18)20/h11-12H,2-10,16H2,1H3,(H,17,22)/t11-,12+/m1/s1
InChIKeyGDZNXYMPHWIXDM-NEPJUHHUSA-N
MW310.40 g/mol
LogP-0.55
Rot. Bonds4

About (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-methyl-1,4-diazepan-2-one

(3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 44561191) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-methyl-1,4-diazepan-2-one
PubChem CID44561191
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name(3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)CN1CCCCC1=O
InChIInChI=1S/C15H26N4O3/c1-11-15(22)17-6-4-8-19(11)14(21)9-12(16)10-18-7-3-2-5-13(18)20/h11-12H,2-10,16H2,1H3,(H,17,22)/t11-,12+/m1/s1
InChIKeyGDZNXYMPHWIXDM-NEPJUHHUSA-N
XLogP-0.55
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-methyl-1,4-diazepan-2-one (CID 44561191) is (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-methyl-1,4-diazepan-2-one is C[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)CN1CCCCC1=O.
What is the InChIKey of (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is GDZNXYMPHWIXDM-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-11-15(22)17-6-4-8-19(11)14(21)9-12(16)10-18-7-3-2-5-13(18)20/h11-12H,2-10,16H2,1H3,(H,17,22)/t11-,12+/m1/s1.
What are the key properties of (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-methyl-1,4-diazepan-2-one?
(3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 310.40 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3S)-3-amino-4-(2-oxopiperidin-1-yl)butanoyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 44561191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).