(1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

C20H27BN4O7 — CID 174039377

About (1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

(1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (PubChem CID 174039377) has the molecular formula C20H27BN4O7 and a molecular weight of 446.27 g/mol. Its IUPAC name is (1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

Molecular Properties

• Compound Name: (1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• PubChem CID: 174039377
• Molecular Formula: C20H27BN4O7
• Molecular Weight: 446.27 g/mol
• Exact Mass: 446.20
• IUPAC Name: (1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
• SMILES: CNC(=O)CNC(=O)C(C)(N)CN1CC(Oc2ccc3c(c2C(=O)O)OB(O)[C@H]2C[C@@H]32)C1
• InChI: InChI=1S/C20H27BN4O7/c1-20(22,19(29)24-6-15(26)23-2)9-25-7-10(8-25)31-14-4-3-11-12-5-13(12)21(30)32-17(11)16(14)18(27)28/h3-4,10,12-13,30H,5-9,22H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)/t12-,13-,20?/m0/s1
• InChIKey: HMRBAWQQJGQZGO-CFLSSUJWSA-N
• XLogP: -1.24
• TPSA: 163.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.27
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The IUPAC name of (1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid (CID 174039377) is (1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid.

What is the SMILES notation for (1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The canonical SMILES for (1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is CNC(=O)CNC(=O)C(C)(N)CN1CC(Oc2ccc3c(c2C(=O)O)OB(O)[C@H]2C[C@@H]32)C1.

What is the InChIKey of (1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

The InChIKey is HMRBAWQQJGQZGO-CFLSSUJWSA-N. The full InChI is InChI=1S/C20H27BN4O7/c1-20(22,19(29)24-6-15(26)23-2)9-25-7-10(8-25)31-14-4-3-11-12-5-13(12)21(30)32-17(11)16(14)18(27)28/h3-4,10,12-13,30H,5-9,22H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)/t12-,13-,20?/m0/s1.

What are the key properties of (1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid?

(1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid has a molecular weight of 446.27 g/mol, XLogP of -1.24, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1aS,7bR)-5-[1-[2-amino-2-methyl-3-[[2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]azetidin-3-yl]oxy-2-hydroxy-1a,7b-dihydro-1H-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid is sourced from PubChem (CID 174039377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).