[(2S)-1-[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentan-2-yl] carbamate

C44H51N9O10S2 — CID 140900976

About [(2S)-1-[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentan-2-yl] carbamate

[(2S)-1-[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentan-2-yl] carbamate (PubChem CID 140900976) has the molecular formula C44H51N9O10S2 and a molecular weight of 930.08 g/mol. Its IUPAC name is [(2S)-1-[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentan-2-yl] carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentan-2-yl] carbamate
• PubChem CID: 140900976
• Molecular Formula: C44H51N9O10S2
• Molecular Weight: 930.08 g/mol
• Exact Mass: 929.32
• IUPAC Name: [(2S)-1-[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentan-2-yl] carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@H](OC(N)=O)C(O)C(C)(C)C)ccc(-c3ccc(N)nc3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C44H51N9O10S2/c1-44(2,3)41(54)36(63-43(46)55)24-48-64(56,57)37-21-20-35(31-13-22-38(45)47-23-31)39(42-49-51-53(50-42)27-30-11-18-34(62-6)19-12-30)40(37)65(58,59)52(25-28-7-14-32(60-4)15-8-28)26-29-9-16-33(61-5)17-10-29/h7-23,36,41,48,54H,24-27H2,1-6H3,(H2,45,47)(H2,46,55)/t36-,41?/m0/s1
• InChIKey: BJOHDGPOSRBDRW-ZKDJKKMOSA-N
• XLogP: 4.60
• TPSA: 266.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.08
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentan-2-yl] carbamate?

The IUPAC name of [(2S)-1-[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentan-2-yl] carbamate (CID 140900976) is [(2S)-1-[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentan-2-yl] carbamate.

What is the SMILES notation for [(2S)-1-[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentan-2-yl] carbamate?

The canonical SMILES for [(2S)-1-[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentan-2-yl] carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@H](OC(N)=O)C(O)C(C)(C)C)ccc(-c3ccc(N)nc3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of [(2S)-1-[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentan-2-yl] carbamate?

The InChIKey is BJOHDGPOSRBDRW-ZKDJKKMOSA-N. The full InChI is InChI=1S/C44H51N9O10S2/c1-44(2,3)41(54)36(63-43(46)55)24-48-64(56,57)37-21-20-35(31-13-22-38(45)47-23-31)39(42-49-51-53(50-42)27-30-11-18-34(62-6)19-12-30)40(37)65(58,59)52(25-28-7-14-32(60-4)15-8-28)26-29-9-16-33(61-5)17-10-29/h7-23,36,41,48,54H,24-27H2,1-6H3,(H2,45,47)(H2,46,55)/t36-,41?/m0/s1.

What are the key properties of [(2S)-1-[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentan-2-yl] carbamate?

[(2S)-1-[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentan-2-yl] carbamate has a molecular weight of 930.08 g/mol, XLogP of 4.60, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentan-2-yl] carbamate is sourced from PubChem (CID 140900976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).