1-[3-amino-5-(3,3-dimethylbutanoyl)-1H-pyrrole-2-carbonyl]-1,4-diazepan-5-one

C16H24N4O3 — CID 69388461

IUPAC1-[3-amino-5-(3,3-dimethylbutanoyl)-1H-pyrrole-2-carbonyl]-1,4-diazepan-5-one
SMILESCC(C)(C)CC(=O)c1cc(N)c(C(=O)N2CCNC(=O)CC2)[nH]1
InChIInChI=1S/C16H24N4O3/c1-16(2,3)9-12(21)11-8-10(17)14(19-11)15(23)20-6-4-13(22)18-5-7-20/h8,19H,4-7,9,17H2,1-3H3,(H,18,22)
InChIKeyUSHMPNOXDLTNIG-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.18
Rot. Bonds3

About 1-[3-amino-5-(3,3-dimethylbutanoyl)-1H-pyrrole-2-carbonyl]-1,4-diazepan-5-one

1-[3-amino-5-(3,3-dimethylbutanoyl)-1H-pyrrole-2-carbonyl]-1,4-diazepan-5-one (PubChem CID 69388461) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[3-amino-5-(3,3-dimethylbutanoyl)-1H-pyrrole-2-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-amino-5-(3,3-dimethylbutanoyl)-1H-pyrrole-2-carbonyl]-1,4-diazepan-5-one
PubChem CID69388461
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name1-[3-amino-5-(3,3-dimethylbutanoyl)-1H-pyrrole-2-carbonyl]-1,4-diazepan-5-one
SMILESCC(C)(C)CC(=O)c1cc(N)c(C(=O)N2CCNC(=O)CC2)[nH]1
InChIInChI=1S/C16H24N4O3/c1-16(2,3)9-12(21)11-8-10(17)14(19-11)15(23)20-6-4-13(22)18-5-7-20/h8,19H,4-7,9,17H2,1-3H3,(H,18,22)
InChIKeyUSHMPNOXDLTNIG-UHFFFAOYSA-N
XLogP1.18
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(3,3-dimethylbutanoyl)-1H-pyrrole-2-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-amino-5-(3,3-dimethylbutanoyl)-1H-pyrrole-2-carbonyl]-1,4-diazepan-5-one (CID 69388461) is 1-[3-amino-5-(3,3-dimethylbutanoyl)-1H-pyrrole-2-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-amino-5-(3,3-dimethylbutanoyl)-1H-pyrrole-2-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-amino-5-(3,3-dimethylbutanoyl)-1H-pyrrole-2-carbonyl]-1,4-diazepan-5-one is CC(C)(C)CC(=O)c1cc(N)c(C(=O)N2CCNC(=O)CC2)[nH]1.
What is the InChIKey of 1-[3-amino-5-(3,3-dimethylbutanoyl)-1H-pyrrole-2-carbonyl]-1,4-diazepan-5-one?
The InChIKey is USHMPNOXDLTNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-16(2,3)9-12(21)11-8-10(17)14(19-11)15(23)20-6-4-13(22)18-5-7-20/h8,19H,4-7,9,17H2,1-3H3,(H,18,22).
What are the key properties of 1-[3-amino-5-(3,3-dimethylbutanoyl)-1H-pyrrole-2-carbonyl]-1,4-diazepan-5-one?
1-[3-amino-5-(3,3-dimethylbutanoyl)-1H-pyrrole-2-carbonyl]-1,4-diazepan-5-one has a molecular weight of 320.39 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(3,3-dimethylbutanoyl)-1H-pyrrole-2-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 69388461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).