N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-4-(aminomethyl)piperidine-1-carboxamide

About N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-4-(aminomethyl)piperidine-1-carboxamide

N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-4-(aminomethyl)piperidine-1-carboxamide (PubChem CID 161056627) has the molecular formula C23H30BN5O5S and a molecular weight of 499.40 g/mol. Its IUPAC name is N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-4-(aminomethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name	N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-4-(aminomethyl)piperidine-1-carboxamide
PubChem CID	161056627
Molecular Formula	C23H30BN5O5S
Molecular Weight	499.40 g/mol
Exact Mass	499.21
IUPAC Name	N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-4-(aminomethyl)piperidine-1-carboxamide
SMILES	CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCC(CN)CC1)c1csc(N)n1)C2
InChI	InChI=1S/C23H30BN5O5S/c1-13(30)17-4-2-3-15-9-16(24(33)34-21(15)17)10-19(31)20(18-12-35-22(26)27-18)28-23(32)29-7-5-14(11-25)6-8-29/h2-4,12,14,16,20,33H,5-11,25H2,1H3,(H2,26,27)(H,28,32)/t16-,20?/m1/s1
InChIKey	DHZPOLDMILFPHR-QRIPLOBPSA-N
XLogP	1.79
TPSA	160.87 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.40
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-4-(aminomethyl)piperidine-1-carboxamide?

The IUPAC name of N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-4-(aminomethyl)piperidine-1-carboxamide (CID 161056627) is N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-4-(aminomethyl)piperidine-1-carboxamide.

What is the SMILES notation for N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-4-(aminomethyl)piperidine-1-carboxamide?

The canonical SMILES for N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-4-(aminomethyl)piperidine-1-carboxamide is CC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)C(NC(=O)N1CCC(CN)CC1)c1csc(N)n1)C2.

What is the InChIKey of N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-4-(aminomethyl)piperidine-1-carboxamide?

The InChIKey is DHZPOLDMILFPHR-QRIPLOBPSA-N. The full InChI is InChI=1S/C23H30BN5O5S/c1-13(30)17-4-2-3-15-9-16(24(33)34-21(15)17)10-19(31)20(18-12-35-22(26)27-18)28-23(32)29-7-5-14(11-25)6-8-29/h2-4,12,14,16,20,33H,5-11,25H2,1H3,(H2,26,27)(H,28,32)/t16-,20?/m1/s1.

What are the key properties of N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-4-(aminomethyl)piperidine-1-carboxamide?

N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-4-(aminomethyl)piperidine-1-carboxamide has a molecular weight of 499.40 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-4-(aminomethyl)piperidine-1-carboxamide is sourced from PubChem (CID 161056627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).