benzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid

C50H47N9O10S3 — CID 135311167

IUPACbenzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H](CO)CN(Cc3ccccc3)C(=O)O)ccc(-c3cccc4sc(C#N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C50H47N9O10S3/c1-67-38-18-12-34(13-19-38)28-58(29-35-14-20-39(68-2)21-15-35)72(65,66)48-44(71(63,64)55-37(32-60)31-57(50(61)62)27-33-8-5-4-6-9-33)25-24-41(42-10-7-11-43-47(42)52-45(26-51)70-43)46(48)49-53-56-59(54-49)30-36-16-22-40(69-3)23-17-36/h4-25,37,55,60H,27-32H2,1-3H3,(H,61,62)/t37-/m0/s1
InChIKeyFUYBILFMTCBIRN-QNGWXLTQSA-N
MW1030.18 g/mol
LogP6.77
Rot. Bonds21

About benzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid

benzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid (PubChem CID 135311167) has the molecular formula C50H47N9O10S3 and a molecular weight of 1030.18 g/mol. Its IUPAC name is benzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid
PubChem CID135311167
Molecular FormulaC50H47N9O10S3
Molecular Weight1030.18 g/mol
Exact Mass1029.26
IUPAC Namebenzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H](CO)CN(Cc3ccccc3)C(=O)O)ccc(-c3cccc4sc(C#N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C50H47N9O10S3/c1-67-38-18-12-34(13-19-38)28-58(29-35-14-20-39(68-2)21-15-35)72(65,66)48-44(71(63,64)55-37(32-60)31-57(50(61)62)27-33-8-5-4-6-9-33)25-24-41(42-10-7-11-43-47(42)52-45(26-51)70-43)46(48)49-53-56-59(54-49)30-36-16-22-40(69-3)23-17-36/h4-25,37,55,60H,27-32H2,1-3H3,(H,61,62)/t37-/m0/s1
InChIKeyFUYBILFMTCBIRN-QNGWXLTQSA-N
XLogP6.77
TPSA252.29 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.18
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze benzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid?
The IUPAC name of benzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid (CID 135311167) is benzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid.
What is the SMILES notation for benzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid?
The canonical SMILES for benzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H](CO)CN(Cc3ccccc3)C(=O)O)ccc(-c3cccc4sc(C#N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of benzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid?
The InChIKey is FUYBILFMTCBIRN-QNGWXLTQSA-N. The full InChI is InChI=1S/C50H47N9O10S3/c1-67-38-18-12-34(13-19-38)28-58(29-35-14-20-39(68-2)21-15-35)72(65,66)48-44(71(63,64)55-37(32-60)31-57(50(61)62)27-33-8-5-4-6-9-33)25-24-41(42-10-7-11-43-47(42)52-45(26-51)70-43)46(48)49-53-56-59(54-49)30-36-16-22-40(69-3)23-17-36/h4-25,37,55,60H,27-32H2,1-3H3,(H,61,62)/t37-/m0/s1.
What are the key properties of benzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid?
benzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid has a molecular weight of 1030.18 g/mol, XLogP of 6.77, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid is sourced from PubChem (CID 135311167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).