tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[4-(2-aminophenyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate

C51H65N9O11S2 — CID 172767455

About tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[4-(2-aminophenyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[4-(2-aminophenyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate (PubChem CID 172767455) has the molecular formula C51H65N9O11S2 and a molecular weight of 1044.27 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[4-(2-aminophenyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[4-(2-aminophenyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate
• PubChem CID: 172767455
• Molecular Formula: C51H65N9O11S2
• Molecular Weight: 1044.27 g/mol
• Exact Mass: 1043.42
• IUPAC Name: tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[4-(2-aminophenyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCN.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CCNC(=O)OC(C)(C)C)ccc(-c3ccccc3N)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C44H49N7O9S2.C7H16N2O2/c1-44(2,3)60-43(52)46-25-26-61(53,54)39-24-23-37(36-9-7-8-10-38(36)45)40(42-47-49-51(48-42)29-32-15-21-35(59-6)22-16-32)41(39)62(55,56)50(27-30-11-17-33(57-4)18-12-30)28-31-13-19-34(58-5)20-14-31;1-7(2,3)11-6(10)9-5-4-8/h7-24H,25-29,45H2,1-6H3,(H,46,52);4-5,8H2,1-3H3,(H,9,10)
• InChIKey: MMUDZDKCYVFGIS-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 271.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.27
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[4-(2-aminophenyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate?

The IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[4-(2-aminophenyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate (CID 172767455) is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[4-(2-aminophenyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate.

What is the SMILES notation for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[4-(2-aminophenyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate?

The canonical SMILES for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[4-(2-aminophenyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate is CC(C)(C)OC(=O)NCCN.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CCNC(=O)OC(C)(C)C)ccc(-c3ccccc3N)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[4-(2-aminophenyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate?

The InChIKey is MMUDZDKCYVFGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N7O9S2.C7H16N2O2/c1-44(2,3)60-43(52)46-25-26-61(53,54)39-24-23-37(36-9-7-8-10-38(36)45)40(42-47-49-51(48-42)29-32-15-21-35(59-6)22-16-32)41(39)62(55,56)50(27-30-11-17-33(57-4)18-12-30)28-31-13-19-34(58-5)20-14-31;1-7(2,3)11-6(10)9-5-4-8/h7-24H,25-29,45H2,1-6H3,(H,46,52);4-5,8H2,1-3H3,(H,9,10).

What are the key properties of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[4-(2-aminophenyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate?

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[4-(2-aminophenyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate has a molecular weight of 1044.27 g/mol, XLogP of 6.82, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[4-(2-aminophenyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate is sourced from PubChem (CID 172767455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).