2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate

C142H246N20O80S20-20 — CID 58174828

IUPAC2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate
SMILESCCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C142H266N20O80S20/c1-43-84(104(164)144-124(5,6)64-244(186,187)188)45-86(106(166)146-126(9,10)66-246(192,193)194)47-88(108(168)148-128(13,14)68-248(198,199)200)49-90(110(170)150-130(17,18)70-250(204,205)206)51-92(112(172)152-132(21,22)72-252(210,211)212)53-94(114(174)154-134(25,26)74-254(216,217)218)55-96(116(176)156-136(29,30)76-256(222,223)224)57-98(118(178)158-138(33,34)78-258(228,229)230)59-100(120(180)160-140(37,38)80-260(234,235)236)61-102(122(182)162-142(41,42)82-262(240,241)242)62-101(121(181)161-141(39,40)81-261(237,238)239)60-99(119(179)159-139(35,36)79-259(231,232)233)58-97(117(177)157-137(31,32)77-257(225,226)227)56-95(115(175)155-135(27,28)75-255(219,220)221)54-93(113(173)153-133(23,24)73-253(213,214)215)52-91(111(171)151-131(19,20)71-251(207,208)209)50-89(109(169)149-129(15,16)69-249(201,202)203)48-87(107(167)147-127(11,12)67-247(195,196)197)46-85(105(165)145-125(7,8)65-245(189,190)191)44-83(2)103(163)143-123(3,4)63-243(183,184)185/h83-102H,43-82H2,1-42H3,(H,143,163)(H,144,164)(H,145,165)(H,146,166)(H,147,167)(H,148,168)(H,149,169)(H,150,170)(H,151,171)(H,152,172)(H,153,173)(H,154,174)(H,155,175)(H,156,176)(H,157,177)(H,158,178)(H,159,179)(H,160,180)(H,161,181)(H,162,182)(H,183,184,185)(H,186,187,188)(H,189,190,191)(H,192,193,194)(H,195,196,197)(H,198,199,200)(H,201,202,203)(H,204,205,206)(H,207,208,209)(H,210,211,212)(H,213,214,215)(H,216,217,218)(H,219,220,221)(H,222,223,224)(H,225,226,227)(H,228,229,230)(H,231,232,233)(H,234,235,236)(H,237,238,239)(H,240,241,242)/p-20
InChIKeyZQSRUNGTOWWGRG-UHFFFAOYSA-A
MW4154.93 g/mol
LogP-10.05
Rot. Bonds119

About 2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate

2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate (PubChem CID 58174828) has the molecular formula C142H246N20O80S20-20 and a molecular weight of 4154.93 g/mol. Its IUPAC name is 2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate.

Molecular Properties

Compound Name2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate
PubChem CID58174828
Molecular FormulaC142H246N20O80S20-20
Molecular Weight4154.93 g/mol
Exact Mass4151.03
IUPAC Name2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate
SMILESCCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C142H266N20O80S20/c1-43-84(104(164)144-124(5,6)64-244(186,187)188)45-86(106(166)146-126(9,10)66-246(192,193)194)47-88(108(168)148-128(13,14)68-248(198,199)200)49-90(110(170)150-130(17,18)70-250(204,205)206)51-92(112(172)152-132(21,22)72-252(210,211)212)53-94(114(174)154-134(25,26)74-254(216,217)218)55-96(116(176)156-136(29,30)76-256(222,223)224)57-98(118(178)158-138(33,34)78-258(228,229)230)59-100(120(180)160-140(37,38)80-260(234,235)236)61-102(122(182)162-142(41,42)82-262(240,241)242)62-101(121(181)161-141(39,40)81-261(237,238)239)60-99(119(179)159-139(35,36)79-259(231,232)233)58-97(117(177)157-137(31,32)77-257(225,226)227)56-95(115(175)155-135(27,28)75-255(219,220)221)54-93(113(173)153-133(23,24)73-253(213,214)215)52-91(111(171)151-131(19,20)71-251(207,208)209)50-89(109(169)149-129(15,16)69-249(201,202)203)48-87(107(167)147-127(11,12)67-247(195,196)197)46-85(105(165)145-125(7,8)65-245(189,190)191)44-83(2)103(163)143-123(3,4)63-243(183,184)185/h83-102H,43-82H2,1-42H3,(H,143,163)(H,144,164)(H,145,165)(H,146,166)(H,147,167)(H,148,168)(H,149,169)(H,150,170)(H,151,171)(H,152,172)(H,153,173)(H,154,174)(H,155,175)(H,156,176)(H,157,177)(H,158,178)(H,159,179)(H,160,180)(H,161,181)(H,162,182)(H,183,184,185)(H,186,187,188)(H,189,190,191)(H,192,193,194)(H,195,196,197)(H,198,199,200)(H,201,202,203)(H,204,205,206)(H,207,208,209)(H,210,211,212)(H,213,214,215)(H,216,217,218)(H,219,220,221)(H,222,223,224)(H,225,226,227)(H,228,229,230)(H,231,232,233)(H,234,235,236)(H,237,238,239)(H,240,241,242)/p-20
InChIKeyZQSRUNGTOWWGRG-UHFFFAOYSA-A
XLogP-10.05
TPSA1726.00 Ų
H-Bond Donors20
H-Bond Acceptors80
Rotatable Bonds119
Heavy Atoms262
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004154.93
LogP ≤ 5-10.05
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1080

Analyze 2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate?
The IUPAC name of 2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate (CID 58174828) is 2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate.
What is the SMILES notation for 2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate?
The canonical SMILES for 2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate is CCC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)NC(C)(C)CS(=O)(=O)[O-].
What is the InChIKey of 2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate?
The InChIKey is ZQSRUNGTOWWGRG-UHFFFAOYSA-A. The full InChI is InChI=1S/C142H266N20O80S20/c1-43-84(104(164)144-124(5,6)64-244(186,187)188)45-86(106(166)146-126(9,10)66-246(192,193)194)47-88(108(168)148-128(13,14)68-248(198,199)200)49-90(110(170)150-130(17,18)70-250(204,205)206)51-92(112(172)152-132(21,22)72-252(210,211)212)53-94(114(174)154-134(25,26)74-254(216,217)218)55-96(116(176)156-136(29,30)76-256(222,223)224)57-98(118(178)158-138(33,34)78-258(228,229)230)59-100(120(180)160-140(37,38)80-260(234,235)236)61-102(122(182)162-142(41,42)82-262(240,241)242)62-101(121(181)161-141(39,40)81-261(237,238)239)60-99(119(179)159-139(35,36)79-259(231,232)233)58-97(117(177)157-137(31,32)77-257(225,226)227)56-95(115(175)155-135(27,28)75-255(219,220)221)54-93(113(173)153-133(23,24)73-253(213,214)215)52-91(111(171)151-131(19,20)71-251(207,208)209)50-89(109(169)149-129(15,16)69-249(201,202)203)48-87(107(167)147-127(11,12)67-247(195,196)197)46-85(105(165)145-125(7,8)65-245(189,190)191)44-83(2)103(163)143-123(3,4)63-243(183,184)185/h83-102H,43-82H2,1-42H3,(H,143,163)(H,144,164)(H,145,165)(H,146,166)(H,147,167)(H,148,168)(H,149,169)(H,150,170)(H,151,171)(H,152,172)(H,153,173)(H,154,174)(H,155,175)(H,156,176)(H,157,177)(H,158,178)(H,159,179)(H,160,180)(H,161,181)(H,162,182)(H,183,184,185)(H,186,187,188)(H,189,190,191)(H,192,193,194)(H,195,196,197)(H,198,199,200)(H,201,202,203)(H,204,205,206)(H,207,208,209)(H,210,211,212)(H,213,214,215)(H,216,217,218)(H,219,220,221)(H,222,223,224)(H,225,226,227)(H,228,229,230)(H,231,232,233)(H,234,235,236)(H,237,238,239)(H,240,241,242)/p-20.
What are the key properties of 2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate?
2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate has a molecular weight of 4154.93 g/mol, XLogP of -10.05, 119 rotatable bonds, 20 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-methyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40-nonadecakis[(2-methyl-1-sulfonatopropan-2-yl)carbamoyl]dotetracontanoyl]amino]propane-1-sulfonate is sourced from PubChem (CID 58174828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).