4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid

C36H31Br2NO8 — CID 122417510

About 4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid

4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid (PubChem CID 122417510) has the molecular formula C36H31Br2NO8 and a molecular weight of 765.45 g/mol. Its IUPAC name is 4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid
• PubChem CID: 122417510
• Molecular Formula: C36H31Br2NO8
• Molecular Weight: 765.45 g/mol
• Exact Mass: 763.04
• IUPAC Name: 4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid
• SMILES: CCCCOC(=O)c1ccc2c3c(Br)cc4c5c(ccc(c6c(Br)cc(C(=O)OCCCC)c1c26)c53)C(=O)N(CCCC(=O)O)C4=O
• InChI: InChI=1S/C36H31Br2NO8/c1-3-5-14-46-35(44)21-12-10-19-29-24(37)16-22-27-20(33(42)39(34(22)43)13-7-8-26(40)41)11-9-18(31(27)29)30-25(38)17-23(28(21)32(19)30)36(45)47-15-6-4-2/h9-12,16-17H,3-8,13-15H2,1-2H3,(H,40,41)
• InChIKey: BNMKUTDZBZEZMX-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 127.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.45
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid?

The IUPAC name of 4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid (CID 122417510) is 4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid.

What is the SMILES notation for 4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid?

The canonical SMILES for 4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid is CCCCOC(=O)c1ccc2c3c(Br)cc4c5c(ccc(c6c(Br)cc(C(=O)OCCCC)c1c26)c53)C(=O)N(CCCC(=O)O)C4=O.

What is the InChIKey of 4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid?

The InChIKey is BNMKUTDZBZEZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Br2NO8/c1-3-5-14-46-35(44)21-12-10-19-29-24(37)16-22-27-20(33(42)39(34(22)43)13-7-8-26(40)41)11-9-18(31(27)29)30-25(38)17-23(28(21)32(19)30)36(45)47-15-6-4-2/h9-12,16-17H,3-8,13-15H2,1-2H3,(H,40,41).

What are the key properties of 4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid?

4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid has a molecular weight of 765.45 g/mol, XLogP of 8.64, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid is sourced from PubChem (CID 122417510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).