tert-butyl N-[(2S)-1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-3-hydroxypropan-2-yl]carbamate

C39H45IN6O8S2 — CID 140880822

IUPACtert-butyl N-[(2S)-1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-3-hydroxypropan-2-yl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(SC[C@H](CO)NC(=O)OC(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C39H45IN6O8S2/c1-39(2,3)54-38(48)41-29(24-47)25-55-34-20-19-33(40)35(37-42-44-46(43-37)23-28-11-17-32(53-6)18-12-28)36(34)56(49,50)45(21-26-7-13-30(51-4)14-8-26)22-27-9-15-31(52-5)16-10-27/h7-20,29,47H,21-25H2,1-6H3,(H,41,48)/t29-/m0/s1
InChIKeyOBWVPCYFYLSFOF-LJAQVGFWSA-N
MW916.86 g/mol
LogP6.39
Rot. Bonds17

About tert-butyl N-[(2S)-1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-3-hydroxypropan-2-yl]carbamate (PubChem CID 140880822) has the molecular formula C39H45IN6O8S2 and a molecular weight of 916.86 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-3-hydroxypropan-2-yl]carbamate
PubChem CID140880822
Molecular FormulaC39H45IN6O8S2
Molecular Weight916.86 g/mol
Exact Mass916.18
IUPAC Nametert-butyl N-[(2S)-1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-3-hydroxypropan-2-yl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(SC[C@H](CO)NC(=O)OC(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C39H45IN6O8S2/c1-39(2,3)54-38(48)41-29(24-47)25-55-34-20-19-33(40)35(37-42-44-46(43-37)23-28-11-17-32(53-6)18-12-28)36(34)56(49,50)45(21-26-7-13-30(51-4)14-8-26)22-27-9-15-31(52-5)16-10-27/h7-20,29,47H,21-25H2,1-6H3,(H,41,48)/t29-/m0/s1
InChIKeyOBWVPCYFYLSFOF-LJAQVGFWSA-N
XLogP6.39
TPSA167.23 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.86
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-3-hydroxypropan-2-yl]carbamate (CID 140880822) is tert-butyl N-[(2S)-1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-3-hydroxypropan-2-yl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(SC[C@H](CO)NC(=O)OC(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-3-hydroxypropan-2-yl]carbamate?
The InChIKey is OBWVPCYFYLSFOF-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H45IN6O8S2/c1-39(2,3)54-38(48)41-29(24-47)25-55-34-20-19-33(40)35(37-42-44-46(43-37)23-28-11-17-32(53-6)18-12-28)36(34)56(49,50)45(21-26-7-13-30(51-4)14-8-26)22-27-9-15-31(52-5)16-10-27/h7-20,29,47H,21-25H2,1-6H3,(H,41,48)/t29-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-3-hydroxypropan-2-yl]carbamate has a molecular weight of 916.86 g/mol, XLogP of 6.39, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanyl-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 140880822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).