tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

C55H72Cl2N10O10S2 — CID 160956855

IUPACtert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(C4=CCCCO4)nc3Cl)n2)CC1(C)C.CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(C4=CCCCO4)nc3Cl)n2)CN1
InChIInChI=1S/C30H40ClN5O6S.C25H32ClN5O4S/c1-29(2,3)42-28(38)36-19-20(18-30(36,4)5)10-9-16-32-24-12-8-13-25(34-24)43(39,40)35-27(37)21-14-15-22(33-26(21)31)23-11-6-7-17-41-23;1-25(2)15-17(16-28-25)7-6-13-27-21-9-5-10-22(30-21)36(33,34)31-24(32)18-11-12-19(29-23(18)26)20-8-3-4-14-35-20/h8,11-15,20H,6-7,9-10,16-19H2,1-5H3,(H,32,34)(H,35,37);5,8-12,17,28H,3-4,6-7,13-16H2,1-2H3,(H,27,30)(H,31,32)/t20-;17-/m00/s1
InChIKeySWMQFSACLZQLSE-IGEPXSOLSA-N
MW1168.28 g/mol
LogP9.61
Rot. Bonds18

About tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide

tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (PubChem CID 160956855) has the molecular formula C55H72Cl2N10O10S2 and a molecular weight of 1168.28 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
PubChem CID160956855
Molecular FormulaC55H72Cl2N10O10S2
Molecular Weight1168.28 g/mol
Exact Mass1166.43
IUPAC Nametert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(C4=CCCCO4)nc3Cl)n2)CC1(C)C.CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(C4=CCCCO4)nc3Cl)n2)CN1
InChIInChI=1S/C30H40ClN5O6S.C25H32ClN5O4S/c1-29(2,3)42-28(38)36-19-20(18-30(36,4)5)10-9-16-32-24-12-8-13-25(34-24)43(39,40)35-27(37)21-14-15-22(33-26(21)31)23-11-6-7-17-41-23;1-25(2)15-17(16-28-25)7-6-13-27-21-9-5-10-22(30-21)36(33,34)31-24(32)18-11-12-19(29-23(18)26)20-8-3-4-14-35-20/h8,11-15,20H,6-7,9-10,16-19H2,1-5H3,(H,32,34)(H,35,37);5,8-12,17,28H,3-4,6-7,13-16H2,1-2H3,(H,27,30)(H,31,32)/t20-;17-/m00/s1
InChIKeySWMQFSACLZQLSE-IGEPXSOLSA-N
XLogP9.61
TPSA262.13 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.28
LogP ≤ 59.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide with MolForge

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Related Compounds

Preparation of (14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400131
4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propyl]benzoic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate
CID 167568224
6-tert-butyl-2-chloropyridine-3-carboxylic acid;methyl 4-[1-[[6-[(6-tert-butyl-2-chloropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]propyl]benzoate;methyl 4-[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-[(6-sulfamoyl-2-pyridinyl)amino]propyl]benzoate
CID 167633904
2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
CID 139389188
(4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylic acid
CID 139389485
tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139400130
2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
CID 139428722
2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-(5,5-dimethylpyrrolidin-3-yl)propylamino]-2-pyridinyl]sulfanyl]pyridine-3-carboxamide
CID 139428859
tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428874
tert-butyl 4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]amino]sulfanyl-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428875
N-[(2-amino-3-pyridinyl)sulfonyl]-6-(3,4-dihydro-2H-pyran-6-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;N-[(2-amino-3-pyridinyl)sulfonyl]-6-(oxan-2-yl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 158006568
tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;(14S)-8-(3,4-dihydro-2H-pyran-6-yl)-12,12-dimethyl-2,2-dioxo-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 158357848

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?
The IUPAC name of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide (CID 160956855) is tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide.
What is the SMILES notation for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?
The canonical SMILES for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is CC(C)(C)OC(=O)N1C[C@@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(C4=CCCCO4)nc3Cl)n2)CC1(C)C.CC1(C)C[C@H](CCCNc2cccc(S(=O)(=O)NC(=O)c3ccc(C4=CCCCO4)nc3Cl)n2)CN1.
What is the InChIKey of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?
The InChIKey is SWMQFSACLZQLSE-IGEPXSOLSA-N. The full InChI is InChI=1S/C30H40ClN5O6S.C25H32ClN5O4S/c1-29(2,3)42-28(38)36-19-20(18-30(36,4)5)10-9-16-32-24-12-8-13-25(34-24)43(39,40)35-27(37)21-14-15-22(33-26(21)31)23-11-6-7-17-41-23;1-25(2)15-17(16-28-25)7-6-13-27-21-9-5-10-22(30-21)36(33,34)31-24(32)18-11-12-19(29-23(18)26)20-8-3-4-14-35-20/h8,11-15,20H,6-7,9-10,16-19H2,1-5H3,(H,32,34)(H,35,37);5,8-12,17,28H,3-4,6-7,13-16H2,1-2H3,(H,27,30)(H,31,32)/t20-;17-/m00/s1.
What are the key properties of tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide?
tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide has a molecular weight of 1168.28 g/mol, XLogP of 9.61, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-[[6-[[2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)pyridine-3-carbonyl]sulfamoyl]-2-pyridinyl]amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;2-chloro-6-(3,4-dihydro-2H-pyran-6-yl)-N-[[6-[3-[(3S)-5,5-dimethylpyrrolidin-3-yl]propylamino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 160956855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).