(1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid

C129H181N35O40S6 — CID 71527336

About (1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid

(1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid (PubChem CID 71527336) has the molecular formula C129H181N35O40S6 and a molecular weight of 3054.47 g/mol. Its IUPAC name is (1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid.

Molecular Properties

• Compound Name: (1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid
• PubChem CID: 71527336
• Molecular Formula: C129H181N35O40S6
• Molecular Weight: 3054.47 g/mol
• Exact Mass: 3052.15
• IUPAC Name: (1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](N)Cc4ccccc4)CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC3=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N1CCC[C@H]1C(=O)N2
• InChI: InChI=1S/C129H181N35O40S6/c1-63(2)44-75-114(190)160-101(64(3)4)124(200)153-81(51-99(175)176)112(188)155-84-57-205-210-62-89(127(203)204)159-113(189)80(50-98(173)174)150-119(195)86-59-208-209-61-88(158-110(186)78(48-70-30-17-10-18-31-70)148-104(180)71(130)45-67-24-11-7-12-25-67)126(202)164-43-23-35-91(164)121(197)151-76(46-68-26-13-8-14-27-68)105(181)138-53-95(169)143-85(117(193)141-65(5)103(179)147-75)58-206-207-60-87(157-122(198)92-36-22-42-163(92)125(201)74(33-20-40-137-129(134)135)146-111(187)79(49-93(131)167)152-120(196)90-34-21-41-162(90)96(170)55-140-106(84)182)118(194)144-72(32-19-39-136-128(132)133)107(183)149-82(52-100(177)178)115(191)161-102(66(6)166)123(199)139-54-94(168)142-77(47-69-28-15-9-16-29-69)109(185)145-73(37-38-97(171)172)108(184)154-83(56-165)116(192)156-86/h7-18,24-31,63-66,71-92,101-102,165-166H,19-23,32-62,130H2,1-6H3,(H2,131,167)(H,138,181)(H,139,199)(H,140,182)(H,141,193)(H,142,168)(H,143,169)(H,144,194)(H,145,185)(H,146,187)(H,147,179)(H,148,180)(H,149,183)(H,150,195)(H,151,197)(H,152,196)(H,153,200)(H,154,184)(H,155,188)(H,156,192)(H,157,198)(H,158,186)(H,159,189)(H,160,190)(H,161,191)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,203,204)(H4,132,133,136)(H4,134,135,137)/t65-,66+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,101-,102-/m0/s1
• InChIKey: KMBXDKUYZQNADE-CNWVATEWSA-N
• XLogP: -12.16
• TPSA: 1179.20 Ų
• H-Bond Donors: 39
• H-Bond Acceptors: 44
• Rotatable Bonds: 37
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3054.47
LogP ≤ 5	-12.16
H-Bond Donors ≤ 5	39
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 (1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid?

The IUPAC name of (1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid (CID 71527336) is (1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid.

What is the SMILES notation for (1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid?

The canonical SMILES for (1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](N)Cc4ccccc4)CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC3=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N1CCC[C@H]1C(=O)N2.

What is the InChIKey of (1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid?

The InChIKey is KMBXDKUYZQNADE-CNWVATEWSA-N. The full InChI is InChI=1S/C129H181N35O40S6/c1-63(2)44-75-114(190)160-101(64(3)4)124(200)153-81(51-99(175)176)112(188)155-84-57-205-210-62-89(127(203)204)159-113(189)80(50-98(173)174)150-119(195)86-59-208-209-61-88(158-110(186)78(48-70-30-17-10-18-31-70)148-104(180)71(130)45-67-24-11-7-12-25-67)126(202)164-43-23-35-91(164)121(197)151-76(46-68-26-13-8-14-27-68)105(181)138-53-95(169)143-85(117(193)141-65(5)103(179)147-75)58-206-207-60-87(157-122(198)92-36-22-42-163(92)125(201)74(33-20-40-137-129(134)135)146-111(187)79(49-93(131)167)152-120(196)90-34-21-41-162(90)96(170)55-140-106(84)182)118(194)144-72(32-19-39-136-128(132)133)107(183)149-82(52-100(177)178)115(191)161-102(66(6)166)123(199)139-54-94(168)142-77(47-69-28-15-9-16-29-69)109(185)145-73(37-38-97(171)172)108(184)154-83(56-165)116(192)156-86/h7-18,24-31,63-66,71-92,101-102,165-166H,19-23,32-62,130H2,1-6H3,(H2,131,167)(H,138,181)(H,139,199)(H,140,182)(H,141,193)(H,142,168)(H,143,169)(H,144,194)(H,145,185)(H,146,187)(H,147,179)(H,148,180)(H,149,183)(H,150,195)(H,151,197)(H,152,196)(H,153,200)(H,154,184)(H,155,188)(H,156,192)(H,157,198)(H,158,186)(H,159,189)(H,160,190)(H,161,191)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,203,204)(H4,132,133,136)(H4,134,135,137)/t65-,66+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,101-,102-/m0/s1.

What are the key properties of (1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid?

(1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid has a molecular weight of 3054.47 g/mol, XLogP of -12.16, 37 rotatable bonds, 39 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,13S,16S,22S,25R,28S,31S,34S,40S,43S,46S,49R,54R,60S,63S,69R,72S,75S,78S,81S,88R,91S)-13-(2-amino-2-oxoethyl)-54-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-40,63-dibenzyl-16,28-bis(3-carbamimidamidopropyl)-43-(2-carboxyethyl)-31,81,91-tris(carboxymethyl)-34-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-72-methyl-75-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,44,47,55,61,64,67,70,73,76,79,82,90,93-pentacosaoxo-78-propan-2-yl-51,52,85,86,95,96-hexathia-3,6,12,15,18,24,27,30,33,36,39,42,45,48,56,62,65,68,71,74,77,80,83,89,92-pentacosazahexacyclo[47.34.10.425,69.06,10.018,22.056,60]heptanonacontane-88-carboxylic acid is sourced from PubChem (CID 71527336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).