tert-butyl 3-amino-3-[[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate

C46H54N10O9S2 — CID 138610810

About tert-butyl 3-amino-3-[[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-amino-3-[[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 138610810) has the molecular formula C46H54N10O9S2 and a molecular weight of 955.13 g/mol. Its IUPAC name is tert-butyl 3-amino-3-[[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-amino-3-[[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 138610810
• Molecular Formula: C46H54N10O9S2
• Molecular Weight: 955.13 g/mol
• Exact Mass: 954.35
• IUPAC Name: tert-butyl 3-amino-3-[[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NCC3(N)CCN(C(=O)OC(C)(C)C)C3)ccc(-c3ccc(N)nc3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C46H54N10O9S2/c1-45(2,3)65-44(57)54-24-23-46(48,30-54)29-50-66(58,59)39-21-20-38(34-13-22-40(47)49-25-34)41(43-51-53-56(52-43)28-33-11-18-37(64-6)19-12-33)42(39)67(60,61)55(26-31-7-14-35(62-4)15-8-31)27-32-9-16-36(63-5)17-10-32/h7-22,25,50H,23-24,26-30,48H2,1-6H3,(H2,47,49)
• InChIKey: YOBNUYDIYWOOSN-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 249.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.13
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-3-[[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-amino-3-[[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate (CID 138610810) is tert-butyl 3-amino-3-[[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-amino-3-[[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-amino-3-[[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NCC3(N)CCN(C(=O)OC(C)(C)C)C3)ccc(-c3ccc(N)nc3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of tert-butyl 3-amino-3-[[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is YOBNUYDIYWOOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N10O9S2/c1-45(2,3)65-44(57)54-24-23-46(48,30-54)29-50-66(58,59)39-21-20-38(34-13-22-40(47)49-25-34)41(43-51-53-56(52-43)28-33-11-18-37(64-6)19-12-33)42(39)67(60,61)55(26-31-7-14-35(62-4)15-8-31)27-32-9-16-36(63-5)17-10-32/h7-22,25,50H,23-24,26-30,48H2,1-6H3,(H2,47,49).

What are the key properties of tert-butyl 3-amino-3-[[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate?

tert-butyl 3-amino-3-[[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 955.13 g/mol, XLogP of 5.07, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-amino-3-[[[4-(6-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138610810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).