tert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

C39H50N10O6S — CID 122577703

IUPACtert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCN1CCN(S(=O)(=O)c2cncc(-c3ccc(C[C@H](NC(=O)C4CCC(CNC(=O)OC(C)(C)C)CC4)C(=O)Nc4ccc(-c5nn[nH]n5)cc4)cc3)c2)CC1
InChIInChI=1S/C39H50N10O6S/c1-39(2,3)55-38(52)41-23-27-7-11-30(12-8-27)36(50)43-34(37(51)42-32-15-13-29(14-16-32)35-44-46-47-45-35)21-26-5-9-28(10-6-26)31-22-33(25-40-24-31)56(53,54)49-19-17-48(4)18-20-49/h5-6,9-10,13-16,22,24-25,27,30,34H,7-8,11-12,17-21,23H2,1-4H3,(H,41,52)(H,42,51)(H,43,50)(H,44,45,46,47)/t27?,30?,34-/m0/s1
InChIKeyTZEAXENPBXZDHV-MKGHJDHPSA-N
MW786.96 g/mol
LogP3.86
Rot. Bonds12

About tert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 122577703) has the molecular formula C39H50N10O6S and a molecular weight of 786.96 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID122577703
Molecular FormulaC39H50N10O6S
Molecular Weight786.96 g/mol
Exact Mass786.36
IUPAC Nametert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCN1CCN(S(=O)(=O)c2cncc(-c3ccc(C[C@H](NC(=O)C4CCC(CNC(=O)OC(C)(C)C)CC4)C(=O)Nc4ccc(-c5nn[nH]n5)cc4)cc3)c2)CC1
InChIInChI=1S/C39H50N10O6S/c1-39(2,3)55-38(52)41-23-27-7-11-30(12-8-27)36(50)43-34(37(51)42-32-15-13-29(14-16-32)35-44-46-47-45-35)21-26-5-9-28(10-6-26)31-22-33(25-40-24-31)56(53,54)49-19-17-48(4)18-20-49/h5-6,9-10,13-16,22,24-25,27,30,34H,7-8,11-12,17-21,23H2,1-4H3,(H,41,52)(H,42,51)(H,43,50)(H,44,45,46,47)/t27?,30?,34-/m0/s1
InChIKeyTZEAXENPBXZDHV-MKGHJDHPSA-N
XLogP3.86
TPSA204.50 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.96
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (CID 122577703) is tert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is CN1CCN(S(=O)(=O)c2cncc(-c3ccc(C[C@H](NC(=O)C4CCC(CNC(=O)OC(C)(C)C)CC4)C(=O)Nc4ccc(-c5nn[nH]n5)cc4)cc3)c2)CC1.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is TZEAXENPBXZDHV-MKGHJDHPSA-N. The full InChI is InChI=1S/C39H50N10O6S/c1-39(2,3)55-38(52)41-23-27-7-11-30(12-8-27)36(50)43-34(37(51)42-32-15-13-29(14-16-32)35-44-46-47-45-35)21-26-5-9-28(10-6-26)31-22-33(25-40-24-31)56(53,54)49-19-17-48(4)18-20-49/h5-6,9-10,13-16,22,24-25,27,30,34H,7-8,11-12,17-21,23H2,1-4H3,(H,41,52)(H,42,51)(H,43,50)(H,44,45,46,47)/t27?,30?,34-/m0/s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 786.96 g/mol, XLogP of 3.86, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-3-[4-[5-(4-methylpiperazin-1-yl)sulfonyl-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 122577703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).