benzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate

C54H67N9O11S2 — CID 142520147

IUPACbenzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H](C)CNC(=O)OCc3ccccc3)ccc(N3CCC(CCNC(=O)OC(C)(C)C)CC3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C54H67N9O11S2/c1-38(33-56-52(64)73-37-43-11-9-8-10-12-43)59-75(66,67)48-26-25-47(61-31-28-39(29-32-61)27-30-55-53(65)74-54(2,3)4)49(51-57-60-63(58-51)36-42-17-23-46(72-7)24-18-42)50(48)76(68,69)62(34-40-13-19-44(70-5)20-14-40)35-41-15-21-45(71-6)22-16-41/h8-26,38-39,59H,27-37H2,1-7H3,(H,55,65)(H,56,64)/t38-/m1/s1
InChIKeyJAKXPBDHHDWZAA-KXQOOQHDSA-N
MW1082.32 g/mol
LogP7.53
Rot. Bonds23

About benzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate

benzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate (PubChem CID 142520147) has the molecular formula C54H67N9O11S2 and a molecular weight of 1082.32 g/mol. Its IUPAC name is benzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate
PubChem CID142520147
Molecular FormulaC54H67N9O11S2
Molecular Weight1082.32 g/mol
Exact Mass1081.44
IUPAC Namebenzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H](C)CNC(=O)OCc3ccccc3)ccc(N3CCC(CCNC(=O)OC(C)(C)C)CC3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C54H67N9O11S2/c1-38(33-56-52(64)73-37-43-11-9-8-10-12-43)59-75(66,67)48-26-25-47(61-31-28-39(29-32-61)27-30-55-53(65)74-54(2,3)4)49(51-57-60-63(58-51)36-42-17-23-46(72-7)24-18-42)50(48)76(68,69)62(34-40-13-19-44(70-5)20-14-40)35-41-15-21-45(71-6)22-16-41/h8-26,38-39,59H,27-37H2,1-7H3,(H,55,65)(H,56,64)/t38-/m1/s1
InChIKeyJAKXPBDHHDWZAA-KXQOOQHDSA-N
XLogP7.53
TPSA234.74 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.32
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze benzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate?
The IUPAC name of benzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate (CID 142520147) is benzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate?
The canonical SMILES for benzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H](C)CNC(=O)OCc3ccccc3)ccc(N3CCC(CCNC(=O)OC(C)(C)C)CC3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of benzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate?
The InChIKey is JAKXPBDHHDWZAA-KXQOOQHDSA-N. The full InChI is InChI=1S/C54H67N9O11S2/c1-38(33-56-52(64)73-37-43-11-9-8-10-12-43)59-75(66,67)48-26-25-47(61-31-28-39(29-32-61)27-30-55-53(65)74-54(2,3)4)49(51-57-60-63(58-51)36-42-17-23-46(72-7)24-18-42)50(48)76(68,69)62(34-40-13-19-44(70-5)20-14-40)35-41-15-21-45(71-6)22-16-41/h8-26,38-39,59H,27-37H2,1-7H3,(H,55,65)(H,56,64)/t38-/m1/s1.
What are the key properties of benzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate?
benzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate has a molecular weight of 1082.32 g/mol, XLogP of 7.53, 23 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]phenyl]sulfonylamino]propyl]carbamate is sourced from PubChem (CID 142520147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).