benzyl N-[(2S)-2-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate

C49H49N9O10S3 — CID 140900915

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

benzyl N-[(2S)-2-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate (PubChem CID 140900915) has the molecular formula C49H49N9O10S3 and a molecular weight of 1020.18 g/mol. Its IUPAC name is benzyl N-[(2S)-2-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-2-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate
• PubChem CID: 140900915
• Molecular Formula: C49H49N9O10S3
• Molecular Weight: 1020.18 g/mol
• Exact Mass: 1019.28
• IUPAC Name: benzyl N-[(2S)-2-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H](CO)CNC(=O)OCc3ccccc3)ccc(-c3cccc4sc(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C49H49N9O10S3/c1-65-37-18-12-32(13-19-37)27-57(28-33-14-20-38(66-2)21-15-33)71(63,64)46-43(70(61,62)55-36(30-59)26-51-49(60)68-31-35-8-5-4-6-9-35)25-24-40(41-10-7-11-42-45(41)52-48(50)69-42)44(46)47-53-56-58(54-47)29-34-16-22-39(67-3)23-17-34/h4-25,36,55,59H,26-31H2,1-3H3,(H2,50,52)(H,51,60)/t36-/m0/s1
• InChIKey: GRRYCUVIFBVWPH-BHVANESWSA-N
• XLogP: 6.23
• TPSA: 252.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.18
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate?

The IUPAC name of benzyl N-[(2S)-2-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate (CID 140900915) is benzyl N-[(2S)-2-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-2-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate?

The canonical SMILES for benzyl N-[(2S)-2-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H](CO)CNC(=O)OCc3ccccc3)ccc(-c3cccc4sc(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of benzyl N-[(2S)-2-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate?

The InChIKey is GRRYCUVIFBVWPH-BHVANESWSA-N. The full InChI is InChI=1S/C49H49N9O10S3/c1-65-37-18-12-32(13-19-37)27-57(28-33-14-20-38(66-2)21-15-33)71(63,64)46-43(70(61,62)55-36(30-59)26-51-49(60)68-31-35-8-5-4-6-9-35)25-24-40(41-10-7-11-42-45(41)52-48(50)69-42)44(46)47-53-56-58(54-47)29-34-16-22-39(67-3)23-17-34/h4-25,36,55,59H,26-31H2,1-3H3,(H2,50,52)(H,51,60)/t36-/m0/s1.

What are the key properties of benzyl N-[(2S)-2-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate?

benzyl N-[(2S)-2-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate has a molecular weight of 1020.18 g/mol, XLogP of 6.23, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-2-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 140900915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).