methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate

C16H19Br2N3O7 — CID 10602167

About methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate

methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate (PubChem CID 10602167) has the molecular formula C16H19Br2N3O7 and a molecular weight of 525.15 g/mol. Its IUPAC name is methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate
• PubChem CID: 10602167
• Molecular Formula: C16H19Br2N3O7
• Molecular Weight: 525.15 g/mol
• Exact Mass: 522.96
• IUPAC Name: methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate
• SMILES: COC(=O)NCC(=O)CCNC(=O)C1=NO[C@]2(C=C(Br)C(OC)=C(Br)[C@@H]2O)C1
• InChI: InChI=1S/C16H19Br2N3O7/c1-26-12-9(17)5-16(13(23)11(12)18)6-10(21-28-16)14(24)19-4-3-8(22)7-20-15(25)27-2/h5,13,23H,3-4,6-7H2,1-2H3,(H,19,24)(H,20,25)/t13-,16+/m0/s1
• InChIKey: QRCHFTPWKYEDNH-XJKSGUPXSA-N
• XLogP: 0.84
• TPSA: 135.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.15
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate?

The IUPAC name of methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate (CID 10602167) is methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate.

What is the SMILES notation for methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate?

The canonical SMILES for methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate is COC(=O)NCC(=O)CCNC(=O)C1=NO[C@]2(C=C(Br)C(OC)=C(Br)[C@@H]2O)C1.

What is the InChIKey of methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate?

The InChIKey is QRCHFTPWKYEDNH-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H19Br2N3O7/c1-26-12-9(17)5-16(13(23)11(12)18)6-10(21-28-16)14(24)19-4-3-8(22)7-20-15(25)27-2/h5,13,23H,3-4,6-7H2,1-2H3,(H,19,24)(H,20,25)/t13-,16+/m0/s1.

What are the key properties of methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate?

methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate has a molecular weight of 525.15 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-2-oxobutyl]carbamate is sourced from PubChem (CID 10602167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).