2-[1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl]sulfamoyl]phenyl]piperidin-4-yl]ethylcarbamic acid

C50H59N9O11S2 — CID 137425165

About 2-[1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl]sulfamoyl]phenyl]piperidin-4-yl]ethylcarbamic acid

2-[1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl]sulfamoyl]phenyl]piperidin-4-yl]ethylcarbamic acid (PubChem CID 137425165) has the molecular formula C50H59N9O11S2 and a molecular weight of 1026.21 g/mol. Its IUPAC name is 2-[1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl]sulfamoyl]phenyl]piperidin-4-yl]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl]sulfamoyl]phenyl]piperidin-4-yl]ethylcarbamic acid
• PubChem CID: 137425165
• Molecular Formula: C50H59N9O11S2
• Molecular Weight: 1026.21 g/mol
• Exact Mass: 1025.38
• IUPAC Name: 2-[1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl]sulfamoyl]phenyl]piperidin-4-yl]ethylcarbamic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H](C)CNC(=O)OCc3ccccc3)ccc(N3CCC(CCNC(=O)O)CC3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C50H59N9O11S2/c1-35(30-52-50(62)70-34-40-8-6-5-7-9-40)55-71(63,64)45-23-22-44(57-28-25-36(26-29-57)24-27-51-49(60)61)46(48-53-56-59(54-48)33-39-14-20-43(69-4)21-15-39)47(45)72(65,66)58(31-37-10-16-41(67-2)17-11-37)32-38-12-18-42(68-3)19-13-38/h5-23,35-36,51,55H,24-34H2,1-4H3,(H,52,62)(H,60,61)/t35-/m1/s1
• InChIKey: TXDXLVNPDKHPSL-PGUFJCEWSA-N
• XLogP: 6.27
• TPSA: 245.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.21
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl]sulfamoyl]phenyl]piperidin-4-yl]ethylcarbamic acid?

The IUPAC name of 2-[1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl]sulfamoyl]phenyl]piperidin-4-yl]ethylcarbamic acid (CID 137425165) is 2-[1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl]sulfamoyl]phenyl]piperidin-4-yl]ethylcarbamic acid.

What is the SMILES notation for 2-[1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl]sulfamoyl]phenyl]piperidin-4-yl]ethylcarbamic acid?

The canonical SMILES for 2-[1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl]sulfamoyl]phenyl]piperidin-4-yl]ethylcarbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H](C)CNC(=O)OCc3ccccc3)ccc(N3CCC(CCNC(=O)O)CC3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of 2-[1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl]sulfamoyl]phenyl]piperidin-4-yl]ethylcarbamic acid?

The InChIKey is TXDXLVNPDKHPSL-PGUFJCEWSA-N. The full InChI is InChI=1S/C50H59N9O11S2/c1-35(30-52-50(62)70-34-40-8-6-5-7-9-40)55-71(63,64)45-23-22-44(57-28-25-36(26-29-57)24-27-51-49(60)61)46(48-53-56-59(54-48)33-39-14-20-43(69-4)21-15-39)47(45)72(65,66)58(31-37-10-16-41(67-2)17-11-37)32-38-12-18-42(68-3)19-13-38/h5-23,35-36,51,55H,24-34H2,1-4H3,(H,52,62)(H,60,61)/t35-/m1/s1.

What are the key properties of 2-[1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl]sulfamoyl]phenyl]piperidin-4-yl]ethylcarbamic acid?

2-[1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl]sulfamoyl]phenyl]piperidin-4-yl]ethylcarbamic acid has a molecular weight of 1026.21 g/mol, XLogP of 6.27, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(2R)-1-(phenylmethoxycarbonylamino)propan-2-yl]sulfamoyl]phenyl]piperidin-4-yl]ethylcarbamic acid is sourced from PubChem (CID 137425165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).