N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

About N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (PubChem CID 158211221) has the molecular formula C24H28BN5O6 and a molecular weight of 493.33 g/mol. Its IUPAC name is N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound Name	N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
PubChem CID	158211221
Molecular Formula	C24H28BN5O6
Molecular Weight	493.33 g/mol
Exact Mass	493.21
IUPAC Name	N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
SMILES	CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccc(N)nc2)C(=O)C1=O
InChI	InChI=1S/C24H28BN5O6/c1-3-29-9-10-30(23(33)22(29)32)24(34)28-20(16-7-8-19(26)27-13-16)18(31)12-17-11-15-6-4-5-14(2)21(15)36-25(17)35/h4-8,13,17,20,35H,3,9-12H2,1-2H3,(H2,26,27)(H,28,34)/t17-,20?/m1/s1
InChIKey	UVLRHNFIAHCZRQ-DIAVIDTQSA-N
XLogP	0.86
TPSA	155.16 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.33
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?

The IUPAC name of N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (CID 158211221) is N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.

What is the SMILES notation for N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?

The canonical SMILES for N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccc(N)nc2)C(=O)C1=O.

What is the InChIKey of N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?

The InChIKey is UVLRHNFIAHCZRQ-DIAVIDTQSA-N. The full InChI is InChI=1S/C24H28BN5O6/c1-3-29-9-10-30(23(33)22(29)32)24(34)28-20(16-7-8-19(26)27-13-16)18(31)12-17-11-15-6-4-5-14(2)21(15)36-25(17)35/h4-8,13,17,20,35H,3,9-12H2,1-2H3,(H2,26,27)(H,28,34)/t17-,20?/m1/s1.

What are the key properties of N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?

N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 493.33 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 158211221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).