3-[(3S,6S,9S,12S,24S,33S,39S,45S,51S,57S,63R,68S,74S,77R,80S,83S,86S,89S)-33,48-bis(4-aminobutyl)-18,24,36-tris(2-amino-2-oxoethyl)-39,42,54-tribenzyl-80,86-bis(3-carbamimidamidopropyl)-51,57-bis[(1R)-1-hydroxyethyl]-21,30,60-tris(hydroxymethyl)-45-(1H-indol-3-ylmethyl)-3,9,27,74-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,31,34,37,40,43,46,49,52,55,58,61,62,69,70,73,76,79,82,85,88-octacosaoxo-63,68,77-tris(sulfanylmethyl)-1,4,7,10,16,19,22,25,28,29,32,35,38,41,44,47,50,53,56,59,64,67,72,75,78,81,84,87-octacosazatricyclo[87.3.0.012,16]dononacontan-83-yl]propanoic acid

C136H204N40O38S4 — CID 140759263

About 3-[(3S,6S,9S,12S,24S,33S,39S,45S,51S,57S,63R,68S,74S,77R,80S,83S,86S,89S)-33,48-bis(4-aminobutyl)-18,24,36-tris(2-amino-2-oxoethyl)-39,42,54-tribenzyl-80,86-bis(3-carbamimidamidopropyl)-51,57-bis[(1R)-1-hydroxyethyl]-21,30,60-tris(hydroxymethyl)-45-(1H-indol-3-ylmethyl)-3,9,27,74-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,31,34,37,40,43,46,49,52,55,58,61,62,69,70,73,76,79,82,85,88-octacosaoxo-63,68,77-tris(sulfanylmethyl)-1,4,7,10,16,19,22,25,28,29,32,35,38,41,44,47,50,53,56,59,64,67,72,75,78,81,84,87-octacosazatricyclo[87.3.0.012,16]dononacontan-83-yl]propanoic acid

3-[(3S,6S,9S,12S,24S,33S,39S,45S,51S,57S,63R,68S,74S,77R,80S,83S,86S,89S)-33,48-bis(4-aminobutyl)-18,24,36-tris(2-amino-2-oxoethyl)-39,42,54-tribenzyl-80,86-bis(3-carbamimidamidopropyl)-51,57-bis[(1R)-1-hydroxyethyl]-21,30,60-tris(hydroxymethyl)-45-(1H-indol-3-ylmethyl)-3,9,27,74-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,31,34,37,40,43,46,49,52,55,58,61,62,69,70,73,76,79,82,85,88-octacosaoxo-63,68,77-tris(sulfanylmethyl)-1,4,7,10,16,19,22,25,28,29,32,35,38,41,44,47,50,53,56,59,64,67,72,75,78,81,84,87-octacosazatricyclo[87.3.0.012,16]dononacontan-83-yl]propanoic acid (PubChem CID 140759263) has the molecular formula C136H204N40O38S4 and a molecular weight of 3135.64 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,24S,33S,39S,45S,51S,57S,63R,68S,74S,77R,80S,83S,86S,89S)-33,48-bis(4-aminobutyl)-18,24,36-tris(2-amino-2-oxoethyl)-39,42,54-tribenzyl-80,86-bis(3-carbamimidamidopropyl)-51,57-bis[(1R)-1-hydroxyethyl]-21,30,60-tris(hydroxymethyl)-45-(1H-indol-3-ylmethyl)-3,9,27,74-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,31,34,37,40,43,46,49,52,55,58,61,62,69,70,73,76,79,82,85,88-octacosaoxo-63,68,77-tris(sulfanylmethyl)-1,4,7,10,16,19,22,25,28,29,32,35,38,41,44,47,50,53,56,59,64,67,72,75,78,81,84,87-octacosazatricyclo[87.3.0.012,16]dononacontan-83-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,12S,24S,33S,39S,45S,51S,57S,63R,68S,74S,77R,80S,83S,86S,89S)-33,48-bis(4-aminobutyl)-18,24,36-tris(2-amino-2-oxoethyl)-39,42,54-tribenzyl-80,86-bis(3-carbamimidamidopropyl)-51,57-bis[(1R)-1-hydroxyethyl]-21,30,60-tris(hydroxymethyl)-45-(1H-indol-3-ylmethyl)-3,9,27,74-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,31,34,37,40,43,46,49,52,55,58,61,62,69,70,73,76,79,82,85,88-octacosaoxo-63,68,77-tris(sulfanylmethyl)-1,4,7,10,16,19,22,25,28,29,32,35,38,41,44,47,50,53,56,59,64,67,72,75,78,81,84,87-octacosazatricyclo[87.3.0.012,16]dononacontan-83-yl]propanoic acid
• PubChem CID: 140759263
• Molecular Formula: C136H204N40O38S4
• Molecular Weight: 3135.64 g/mol
• Exact Mass: 3133.41
• IUPAC Name: 3-[(3S,6S,9S,12S,24S,33S,39S,45S,51S,57S,63R,68S,74S,77R,80S,83S,86S,89S)-33,48-bis(4-aminobutyl)-18,24,36-tris(2-amino-2-oxoethyl)-39,42,54-tribenzyl-80,86-bis(3-carbamimidamidopropyl)-51,57-bis[(1R)-1-hydroxyethyl]-21,30,60-tris(hydroxymethyl)-45-(1H-indol-3-ylmethyl)-3,9,27,74-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,31,34,37,40,43,46,49,52,55,58,61,62,69,70,73,76,79,82,85,88-octacosaoxo-63,68,77-tris(sulfanylmethyl)-1,4,7,10,16,19,22,25,28,29,32,35,38,41,44,47,50,53,56,59,64,67,72,75,78,81,84,87-octacosazatricyclo[87.3.0.012,16]dononacontan-83-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)NNC(CO)C(=O)N[C@@H](CCCCN)C(=O)NC(CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(CO)C(=O)C(=O)[C@H](CS)NCCN[C@H](CS)C(=O)C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O
• InChI: InChI=1S/C136H204N40O38S4/c1-68-111(191)151-61-101(182)108(188)96(65-215)146-48-49-147-97(66-216)110(190)109(189)93(62-177)168-132(212)107(73(6)181)172-125(205)88(55-76-31-15-10-16-32-76)166-131(211)106(72(5)180)171-119(199)81(36-20-22-45-138)157-122(202)89(56-77-60-150-79-34-18-17-33-78(77)79)164-121(201)87(54-75-29-13-9-14-30-75)162-120(200)86(53-74-27-11-8-12-28-74)163-123(203)91(58-103(140)184)165-116(196)80(35-19-21-44-137)158-127(207)95(64-179)174-173-70(3)113(193)161-90(57-102(139)183)124(204)169-94(63-178)126(206)167-92(59-104(141)185)134(214)176-51-26-39-99(176)129(209)153-69(2)112(192)155-85(43-52-218-7)114(194)154-71(4)133(213)175-50-25-40-100(175)130(210)160-83(38-24-47-149-136(144)145)115(195)159-84(41-42-105(186)187)118(198)156-82(37-23-46-148-135(142)143)117(197)170-98(67-217)128(208)152-68/h8-18,27-34,60,68-73,80-100,106-107,146-147,150,173-174,177-181,215-217H,19-26,35-59,61-67,137-138H2,1-7H3,(H2,139,183)(H2,140,184)(H2,141,185)(H,151,191)(H,152,208)(H,153,209)(H,154,194)(H,155,192)(H,156,198)(H,157,202)(H,158,207)(H,159,195)(H,160,210)(H,161,193)(H,162,200)(H,163,203)(H,164,201)(H,165,196)(H,166,211)(H,167,206)(H,168,212)(H,169,204)(H,170,197)(H,171,199)(H,172,205)(H,186,187)(H4,142,143,148)(H4,144,145,149)/t68-,69-,70?,71-,72+,73+,80-,81?,82-,83-,84-,85-,86-,87?,88?,89-,90-,91?,92?,93?,94?,95?,96+,97-,98-,99-,100-,106-,107-/m0/s1
• InChIKey: UOWKHSZZMRIDJS-JXKOPSMYSA-N
• XLogP: -16.61
• TPSA: 1256.57 Ų
• H-Bond Donors: 47
• H-Bond Acceptors: 49
• Rotatable Bonds: 44
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3135.64
LogP ≤ 5	-16.61
H-Bond Donors ≤ 5	47
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,12S,24S,33S,39S,45S,51S,57S,63R,68S,74S,77R,80S,83S,86S,89S)-33,48-bis(4-aminobutyl)-18,24,36-tris(2-amino-2-oxoethyl)-39,42,54-tribenzyl-80,86-bis(3-carbamimidamidopropyl)-51,57-bis[(1R)-1-hydroxyethyl]-21,30,60-tris(hydroxymethyl)-45-(1H-indol-3-ylmethyl)-3,9,27,74-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,31,34,37,40,43,46,49,52,55,58,61,62,69,70,73,76,79,82,85,88-octacosaoxo-63,68,77-tris(sulfanylmethyl)-1,4,7,10,16,19,22,25,28,29,32,35,38,41,44,47,50,53,56,59,64,67,72,75,78,81,84,87-octacosazatricyclo[87.3.0.012,16]dononacontan-83-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,12S,24S,33S,39S,45S,51S,57S,63R,68S,74S,77R,80S,83S,86S,89S)-33,48-bis(4-aminobutyl)-18,24,36-tris(2-amino-2-oxoethyl)-39,42,54-tribenzyl-80,86-bis(3-carbamimidamidopropyl)-51,57-bis[(1R)-1-hydroxyethyl]-21,30,60-tris(hydroxymethyl)-45-(1H-indol-3-ylmethyl)-3,9,27,74-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,31,34,37,40,43,46,49,52,55,58,61,62,69,70,73,76,79,82,85,88-octacosaoxo-63,68,77-tris(sulfanylmethyl)-1,4,7,10,16,19,22,25,28,29,32,35,38,41,44,47,50,53,56,59,64,67,72,75,78,81,84,87-octacosazatricyclo[87.3.0.012,16]dononacontan-83-yl]propanoic acid (CID 140759263) is 3-[(3S,6S,9S,12S,24S,33S,39S,45S,51S,57S,63R,68S,74S,77R,80S,83S,86S,89S)-33,48-bis(4-aminobutyl)-18,24,36-tris(2-amino-2-oxoethyl)-39,42,54-tribenzyl-80,86-bis(3-carbamimidamidopropyl)-51,57-bis[(1R)-1-hydroxyethyl]-21,30,60-tris(hydroxymethyl)-45-(1H-indol-3-ylmethyl)-3,9,27,74-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,31,34,37,40,43,46,49,52,55,58,61,62,69,70,73,76,79,82,85,88-octacosaoxo-63,68,77-tris(sulfanylmethyl)-1,4,7,10,16,19,22,25,28,29,32,35,38,41,44,47,50,53,56,59,64,67,72,75,78,81,84,87-octacosazatricyclo[87.3.0.012,16]dononacontan-83-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,12S,24S,33S,39S,45S,51S,57S,63R,68S,74S,77R,80S,83S,86S,89S)-33,48-bis(4-aminobutyl)-18,24,36-tris(2-amino-2-oxoethyl)-39,42,54-tribenzyl-80,86-bis(3-carbamimidamidopropyl)-51,57-bis[(1R)-1-hydroxyethyl]-21,30,60-tris(hydroxymethyl)-45-(1H-indol-3-ylmethyl)-3,9,27,74-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,31,34,37,40,43,46,49,52,55,58,61,62,69,70,73,76,79,82,85,88-octacosaoxo-63,68,77-tris(sulfanylmethyl)-1,4,7,10,16,19,22,25,28,29,32,35,38,41,44,47,50,53,56,59,64,67,72,75,78,81,84,87-octacosazatricyclo[87.3.0.012,16]dononacontan-83-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,12S,24S,33S,39S,45S,51S,57S,63R,68S,74S,77R,80S,83S,86S,89S)-33,48-bis(4-aminobutyl)-18,24,36-tris(2-amino-2-oxoethyl)-39,42,54-tribenzyl-80,86-bis(3-carbamimidamidopropyl)-51,57-bis[(1R)-1-hydroxyethyl]-21,30,60-tris(hydroxymethyl)-45-(1H-indol-3-ylmethyl)-3,9,27,74-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,31,34,37,40,43,46,49,52,55,58,61,62,69,70,73,76,79,82,85,88-octacosaoxo-63,68,77-tris(sulfanylmethyl)-1,4,7,10,16,19,22,25,28,29,32,35,38,41,44,47,50,53,56,59,64,67,72,75,78,81,84,87-octacosazatricyclo[87.3.0.012,16]dononacontan-83-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)NNC(CO)C(=O)N[C@@H](CCCCN)C(=O)NC(CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(CO)C(=O)C(=O)[C@H](CS)NCCN[C@H](CS)C(=O)C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC1=O.

What is the InChIKey of 3-[(3S,6S,9S,12S,24S,33S,39S,45S,51S,57S,63R,68S,74S,77R,80S,83S,86S,89S)-33,48-bis(4-aminobutyl)-18,24,36-tris(2-amino-2-oxoethyl)-39,42,54-tribenzyl-80,86-bis(3-carbamimidamidopropyl)-51,57-bis[(1R)-1-hydroxyethyl]-21,30,60-tris(hydroxymethyl)-45-(1H-indol-3-ylmethyl)-3,9,27,74-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,31,34,37,40,43,46,49,52,55,58,61,62,69,70,73,76,79,82,85,88-octacosaoxo-63,68,77-tris(sulfanylmethyl)-1,4,7,10,16,19,22,25,28,29,32,35,38,41,44,47,50,53,56,59,64,67,72,75,78,81,84,87-octacosazatricyclo[87.3.0.012,16]dononacontan-83-yl]propanoic acid?

The InChIKey is UOWKHSZZMRIDJS-JXKOPSMYSA-N. The full InChI is InChI=1S/C136H204N40O38S4/c1-68-111(191)151-61-101(182)108(188)96(65-215)146-48-49-147-97(66-216)110(190)109(189)93(62-177)168-132(212)107(73(6)181)172-125(205)88(55-76-31-15-10-16-32-76)166-131(211)106(72(5)180)171-119(199)81(36-20-22-45-138)157-122(202)89(56-77-60-150-79-34-18-17-33-78(77)79)164-121(201)87(54-75-29-13-9-14-30-75)162-120(200)86(53-74-27-11-8-12-28-74)163-123(203)91(58-103(140)184)165-116(196)80(35-19-21-44-137)158-127(207)95(64-179)174-173-70(3)113(193)161-90(57-102(139)183)124(204)169-94(63-178)126(206)167-92(59-104(141)185)134(214)176-51-26-39-99(176)129(209)153-69(2)112(192)155-85(43-52-218-7)114(194)154-71(4)133(213)175-50-25-40-100(175)130(210)160-83(38-24-47-149-136(144)145)115(195)159-84(41-42-105(186)187)118(198)156-82(37-23-46-148-135(142)143)117(197)170-98(67-217)128(208)152-68/h8-18,27-34,60,68-73,80-100,106-107,146-147,150,173-174,177-181,215-217H,19-26,35-59,61-67,137-138H2,1-7H3,(H2,139,183)(H2,140,184)(H2,141,185)(H,151,191)(H,152,208)(H,153,209)(H,154,194)(H,155,192)(H,156,198)(H,157,202)(H,158,207)(H,159,195)(H,160,210)(H,161,193)(H,162,200)(H,163,203)(H,164,201)(H,165,196)(H,166,211)(H,167,206)(H,168,212)(H,169,204)(H,170,197)(H,171,199)(H,172,205)(H,186,187)(H4,142,143,148)(H4,144,145,149)/t68-,69-,70?,71-,72+,73+,80-,81?,82-,83-,84-,85-,86-,87?,88?,89-,90-,91?,92?,93?,94?,95?,96+,97-,98-,99-,100-,106-,107-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,12S,24S,33S,39S,45S,51S,57S,63R,68S,74S,77R,80S,83S,86S,89S)-33,48-bis(4-aminobutyl)-18,24,36-tris(2-amino-2-oxoethyl)-39,42,54-tribenzyl-80,86-bis(3-carbamimidamidopropyl)-51,57-bis[(1R)-1-hydroxyethyl]-21,30,60-tris(hydroxymethyl)-45-(1H-indol-3-ylmethyl)-3,9,27,74-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,31,34,37,40,43,46,49,52,55,58,61,62,69,70,73,76,79,82,85,88-octacosaoxo-63,68,77-tris(sulfanylmethyl)-1,4,7,10,16,19,22,25,28,29,32,35,38,41,44,47,50,53,56,59,64,67,72,75,78,81,84,87-octacosazatricyclo[87.3.0.012,16]dononacontan-83-yl]propanoic acid?

3-[(3S,6S,9S,12S,24S,33S,39S,45S,51S,57S,63R,68S,74S,77R,80S,83S,86S,89S)-33,48-bis(4-aminobutyl)-18,24,36-tris(2-amino-2-oxoethyl)-39,42,54-tribenzyl-80,86-bis(3-carbamimidamidopropyl)-51,57-bis[(1R)-1-hydroxyethyl]-21,30,60-tris(hydroxymethyl)-45-(1H-indol-3-ylmethyl)-3,9,27,74-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,31,34,37,40,43,46,49,52,55,58,61,62,69,70,73,76,79,82,85,88-octacosaoxo-63,68,77-tris(sulfanylmethyl)-1,4,7,10,16,19,22,25,28,29,32,35,38,41,44,47,50,53,56,59,64,67,72,75,78,81,84,87-octacosazatricyclo[87.3.0.012,16]dononacontan-83-yl]propanoic acid has a molecular weight of 3135.64 g/mol, XLogP of -16.61, 44 rotatable bonds, 47 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12S,24S,33S,39S,45S,51S,57S,63R,68S,74S,77R,80S,83S,86S,89S)-33,48-bis(4-aminobutyl)-18,24,36-tris(2-amino-2-oxoethyl)-39,42,54-tribenzyl-80,86-bis(3-carbamimidamidopropyl)-51,57-bis[(1R)-1-hydroxyethyl]-21,30,60-tris(hydroxymethyl)-45-(1H-indol-3-ylmethyl)-3,9,27,74-tetramethyl-6-(2-methylsulfanylethyl)-2,5,8,11,17,20,23,26,31,34,37,40,43,46,49,52,55,58,61,62,69,70,73,76,79,82,85,88-octacosaoxo-63,68,77-tris(sulfanylmethyl)-1,4,7,10,16,19,22,25,28,29,32,35,38,41,44,47,50,53,56,59,64,67,72,75,78,81,84,87-octacosazatricyclo[87.3.0.012,16]dononacontan-83-yl]propanoic acid is sourced from PubChem (CID 140759263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).