1-[4-(2-amino-1-methylbenzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl-tert-butylcarbamic acid

C47H53N9O9S2 — CID 135149550

IUPAC1-[4-(2-amino-1-methylbenzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl-tert-butylcarbamic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CC(C)N(C(=O)O)C(C)(C)C)ccc(-c3cccc4c3nc(N)n4C)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C47H53N9O9S2/c1-30(56(46(57)58)47(2,3)4)29-66(59,60)40-25-24-37(38-10-9-11-39-42(38)49-45(48)53(39)5)41(44-50-52-55(51-44)28-33-16-22-36(65-8)23-17-33)43(40)67(61,62)54(26-31-12-18-34(63-6)19-13-31)27-32-14-20-35(64-7)21-15-32/h9-25,30H,26-29H2,1-8H3,(H2,48,49)(H,57,58)
InChIKeyMJJOMNDPIJQHCP-UHFFFAOYSA-N
MW952.13 g/mol
LogP6.88
Rot. Bonds17

About 1-[4-(2-amino-1-methylbenzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl-tert-butylcarbamic acid

1-[4-(2-amino-1-methylbenzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl-tert-butylcarbamic acid (PubChem CID 135149550) has the molecular formula C47H53N9O9S2 and a molecular weight of 952.13 g/mol. Its IUPAC name is 1-[4-(2-amino-1-methylbenzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl-tert-butylcarbamic acid.

Molecular Properties

Compound Name1-[4-(2-amino-1-methylbenzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl-tert-butylcarbamic acid
PubChem CID135149550
Molecular FormulaC47H53N9O9S2
Molecular Weight952.13 g/mol
Exact Mass951.34
IUPAC Name1-[4-(2-amino-1-methylbenzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl-tert-butylcarbamic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CC(C)N(C(=O)O)C(C)(C)C)ccc(-c3cccc4c3nc(N)n4C)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C47H53N9O9S2/c1-30(56(46(57)58)47(2,3)4)29-66(59,60)40-25-24-37(38-10-9-11-39-42(38)49-45(48)53(39)5)41(44-50-52-55(51-44)28-33-16-22-36(65-8)23-17-33)43(40)67(61,62)54(26-31-12-18-34(63-6)19-13-31)27-32-14-20-35(64-7)21-15-32/h9-25,30H,26-29H2,1-8H3,(H2,48,49)(H,57,58)
InChIKeyMJJOMNDPIJQHCP-UHFFFAOYSA-N
XLogP6.88
TPSA227.19 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.13
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-1-methylbenzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl-tert-butylcarbamic acid?
The IUPAC name of 1-[4-(2-amino-1-methylbenzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl-tert-butylcarbamic acid (CID 135149550) is 1-[4-(2-amino-1-methylbenzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl-tert-butylcarbamic acid.
What is the SMILES notation for 1-[4-(2-amino-1-methylbenzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl-tert-butylcarbamic acid?
The canonical SMILES for 1-[4-(2-amino-1-methylbenzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl-tert-butylcarbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CC(C)N(C(=O)O)C(C)(C)C)ccc(-c3cccc4c3nc(N)n4C)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 1-[4-(2-amino-1-methylbenzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl-tert-butylcarbamic acid?
The InChIKey is MJJOMNDPIJQHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N9O9S2/c1-30(56(46(57)58)47(2,3)4)29-66(59,60)40-25-24-37(38-10-9-11-39-42(38)49-45(48)53(39)5)41(44-50-52-55(51-44)28-33-16-22-36(65-8)23-17-33)43(40)67(61,62)54(26-31-12-18-34(63-6)19-13-31)27-32-14-20-35(64-7)21-15-32/h9-25,30H,26-29H2,1-8H3,(H2,48,49)(H,57,58).
What are the key properties of 1-[4-(2-amino-1-methylbenzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl-tert-butylcarbamic acid?
1-[4-(2-amino-1-methylbenzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl-tert-butylcarbamic acid has a molecular weight of 952.13 g/mol, XLogP of 6.88, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-1-methylbenzimidazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpropan-2-yl-tert-butylcarbamic acid is sourced from PubChem (CID 135149550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).