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

C46H57N9O10S2 — CID 137424998

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

tert-butyl 3-[[4-[4-(aminomethyl)-2-oxopiperidin-1-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 137424998) has the molecular formula C46H57N9O10S2 and a molecular weight of 960.15 g/mol. Its IUPAC name is tert-butyl 3-[[4-[4-(aminomethyl)-2-oxopiperidin-1-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[4-(aminomethyl)-2-oxopiperidin-1-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate
• PubChem CID: 137424998
• Molecular Formula: C46H57N9O10S2
• Molecular Weight: 960.15 g/mol
• Exact Mass: 959.37
• IUPAC Name: tert-butyl 3-[[4-[4-(aminomethyl)-2-oxopiperidin-1-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)C3)ccc(N3CCC(CN)CC3=O)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C46H57N9O10S2/c1-46(2,3)65-45(57)52-23-22-35(30-52)50-66(58,59)40-20-19-39(54-24-21-34(26-47)25-41(54)56)42(44-48-51-55(49-44)29-33-11-17-38(64-6)18-12-33)43(40)67(60,61)53(27-31-7-13-36(62-4)14-8-31)28-32-9-15-37(63-5)16-10-32/h7-20,34-35,50H,21-30,47H2,1-6H3
• InChIKey: CSHLRBCQYSOHGS-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 230.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.15
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[4-[4-(aminomethyl)-2-oxopiperidin-1-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate (CID 137424998) is tert-butyl 3-[[4-[4-(aminomethyl)-2-oxopiperidin-1-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[4-[4-(aminomethyl)-2-oxopiperidin-1-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)C3)ccc(N3CCC(CN)CC3=O)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

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

The InChIKey is CSHLRBCQYSOHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N9O10S2/c1-46(2,3)65-45(57)52-23-22-35(30-52)50-66(58,59)40-20-19-39(54-24-21-34(26-47)25-41(54)56)42(44-48-51-55(49-44)29-33-11-17-38(64-6)18-12-33)43(40)67(60,61)53(27-31-7-13-36(62-4)14-8-31)28-32-9-15-37(63-5)16-10-32/h7-20,34-35,50H,21-30,47H2,1-6H3.

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

tert-butyl 3-[[4-[4-(aminomethyl)-2-oxopiperidin-1-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 960.15 g/mol, XLogP of 4.79, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[4-(aminomethyl)-2-oxopiperidin-1-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137424998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).