[3-[[1-[[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate

C48H77BrN8O16S — CID 162815665

About [3-[[1-[[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate

[3-[[1-[[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate (PubChem CID 162815665) has the molecular formula C48H77BrN8O16S and a molecular weight of 1134.15 g/mol. Its IUPAC name is [3-[[1-[[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[[1-[[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
• PubChem CID: 162815665
• Molecular Formula: C48H77BrN8O16S
• Molecular Weight: 1134.15 g/mol
• Exact Mass: 1132.44
• IUPAC Name: [3-[[1-[[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
• SMILES: CCC(C)C(NC(=O)C(COS(=O)(=O)O)OC)C(=O)NC1C(=O)NC(CCCCN)C(=O)NC2CCC(O)N(C2=O)C(C(C)CC)C(=O)N(C)C(Cc2ccc(OC)c(Br)c2)C(=O)NC(C(C)CC)C(=O)OC1C
• InChI: InChI=1S/C48H77BrN8O16S/c1-11-25(4)37(53-43(61)35(71-10)24-72-74(67,68)69)44(62)55-39-28(7)73-48(66)38(26(5)12-2)54-42(60)33(23-29-17-19-34(70-9)30(49)22-29)56(8)47(65)40(27(6)13-3)57-36(58)20-18-32(46(57)64)52-41(59)31(51-45(39)63)16-14-15-21-50/h17,19,22,25-28,31-33,35-40,58H,11-16,18,20-21,23-24,50H2,1-10H3,(H,51,63)(H,52,59)(H,53,61)(H,54,60)(H,55,62)(H,67,68,69)
• InChIKey: PKBSRAAKQRNSBG-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 340.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.15
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[1-[[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate?

The IUPAC name of [3-[[1-[[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate (CID 162815665) is [3-[[1-[[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate.

What is the SMILES notation for [3-[[1-[[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate?

The canonical SMILES for [3-[[1-[[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate is CCC(C)C(NC(=O)C(COS(=O)(=O)O)OC)C(=O)NC1C(=O)NC(CCCCN)C(=O)NC2CCC(O)N(C2=O)C(C(C)CC)C(=O)N(C)C(Cc2ccc(OC)c(Br)c2)C(=O)NC(C(C)CC)C(=O)OC1C.

What is the InChIKey of [3-[[1-[[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate?

The InChIKey is PKBSRAAKQRNSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H77BrN8O16S/c1-11-25(4)37(53-43(61)35(71-10)24-72-74(67,68)69)44(62)55-39-28(7)73-48(66)38(26(5)12-2)54-42(60)33(23-29-17-19-34(70-9)30(49)22-29)56(8)47(65)40(27(6)13-3)57-36(58)20-18-32(46(57)64)52-41(59)31(51-45(39)63)16-14-15-21-50/h17,19,22,25-28,31-33,35-40,58H,11-16,18,20-21,23-24,50H2,1-10H3,(H,51,63)(H,52,59)(H,53,61)(H,54,60)(H,55,62)(H,67,68,69).

What are the key properties of [3-[[1-[[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate?

[3-[[1-[[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate has a molecular weight of 1134.15 g/mol, XLogP of 0.61, 21 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1-[[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate is sourced from PubChem (CID 162815665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).