(1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide

C126H200N38O31S6 — CID 73352093

About (1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide

(1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide (PubChem CID 73352093) has the molecular formula C126H200N38O31S6 and a molecular weight of 2935.62 g/mol. Its IUPAC name is (1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide.

Molecular Properties

• Compound Name: (1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide
• PubChem CID: 73352093
• Molecular Formula: C126H200N38O31S6
• Molecular Weight: 2935.62 g/mol
• Exact Mass: 2933.36
• IUPAC Name: (1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide
• SMILES: [H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H](CSSCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccccc4)C(=O)N2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC3=O)NC1=O
• InChI: InChI=1S/C126H200N38O31S6/c1-62(2)43-78-103(174)138-53-97(170)143-74(32-24-39-136-125(131)132)105(176)158-88-56-197-196-42-37-96(169)144-86(51-95(129)168)115(186)152-82(47-66(9)10)111(182)154-85(50-73-52-135-61-140-73)114(185)153-83(48-71-27-18-16-19-28-71)112(183)161-91-59-200-198-57-89(160-113(184)84(49-72-29-20-17-21-30-72)155-123(194)100(70(15)166)163-122(193)93-34-26-41-164(93)124(195)69(14)142-118(88)189)117(188)141-68(13)102(173)157-92(121(192)162-99(67(11)12)101(130)172)60-201-199-58-90(159-107(178)76(33-25-40-137-126(133)134)146-110(181)81(46-65(7)8)151-108(179)77(148-120(91)191)35-36-94(128)167)119(190)147-75(31-22-23-38-127)106(177)156-87(55-165)116(187)150-79(44-63(3)4)104(175)139-54-98(171)145-80(45-64(5)6)109(180)149-78/h16-21,27-30,52,61-70,74-93,99-100,165-166H,22-26,31-51,53-60,127H2,1-15H3,(H2,128,167)(H2,129,168)(H2,130,172)(H,135,140)(H,138,174)(H,139,175)(H,141,188)(H,142,189)(H,143,170)(H,144,169)(H,145,171)(H,146,181)(H,147,190)(H,148,191)(H,149,180)(H,150,187)(H,151,179)(H,152,186)(H,153,185)(H,154,182)(H,155,194)(H,156,177)(H,157,173)(H,158,176)(H,159,178)(H,160,184)(H,161,183)(H,162,192)(H,163,193)(H4,131,132,136)(H4,133,134,137)/t68-,69-,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,99-,100-/m0/s1
• InChIKey: DOVDMAVHDRYAFR-PSKJYYFNSA-N
• XLogP: -9.03
• TPSA: 1096.04 Ų
• H-Bond Donors: 38
• H-Bond Acceptors: 41
• Rotatable Bonds: 39
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2935.62
LogP ≤ 5	-9.03
H-Bond Donors ≤ 5	38
H-Bond Acceptors ≤ 10	41

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,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide?

The IUPAC name of (1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide (CID 73352093) is (1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide.

What is the SMILES notation for (1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide?

The canonical SMILES for (1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide is [H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@H](CSSCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccccc4)C(=O)N2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC3=O)NC1=O.

What is the InChIKey of (1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide?

The InChIKey is DOVDMAVHDRYAFR-PSKJYYFNSA-N. The full InChI is InChI=1S/C126H200N38O31S6/c1-62(2)43-78-103(174)138-53-97(170)143-74(32-24-39-136-125(131)132)105(176)158-88-56-197-196-42-37-96(169)144-86(51-95(129)168)115(186)152-82(47-66(9)10)111(182)154-85(50-73-52-135-61-140-73)114(185)153-83(48-71-27-18-16-19-28-71)112(183)161-91-59-200-198-57-89(160-113(184)84(49-72-29-20-17-21-30-72)155-123(194)100(70(15)166)163-122(193)93-34-26-41-164(93)124(195)69(14)142-118(88)189)117(188)141-68(13)102(173)157-92(121(192)162-99(67(11)12)101(130)172)60-201-199-58-90(159-107(178)76(33-25-40-137-126(133)134)146-110(181)81(46-65(7)8)151-108(179)77(148-120(91)191)35-36-94(128)167)119(190)147-75(31-22-23-38-127)106(177)156-87(55-165)116(187)150-79(44-63(3)4)104(175)139-54-98(171)145-80(45-64(5)6)109(180)149-78/h16-21,27-30,52,61-70,74-93,99-100,165-166H,22-26,31-51,53-60,127H2,1-15H3,(H2,128,167)(H2,129,168)(H2,130,172)(H,135,140)(H,138,174)(H,139,175)(H,141,188)(H,142,189)(H,143,170)(H,144,169)(H,145,171)(H,146,181)(H,147,190)(H,148,191)(H,149,180)(H,150,187)(H,151,179)(H,152,186)(H,153,185)(H,154,182)(H,155,194)(H,156,177)(H,157,173)(H,158,176)(H,159,178)(H,160,184)(H,161,183)(H,162,192)(H,163,193)(H4,131,132,136)(H4,133,134,137)/t68-,69-,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93+,99-,100-/m0/s1.

What are the key properties of (1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide?

(1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide has a molecular weight of 2935.62 g/mol, XLogP of -9.03, 39 rotatable bonds, 38 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,7R,12R,15S,18S,21S,27S,30S,36S,39R,47S,50S,53S,56S,59R,66S,69S,72R,78S,83S,86S,89S)-15-(4-aminobutyl)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-47-(2-amino-2-oxoethyl)-83-(3-amino-3-oxopropyl)-56,66-dibenzyl-36,89-bis(3-carbamimidamidopropyl)-69-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-53-(1H-imidazol-5-ylmethyl)-4,78-dimethyl-21,27,30,50,86-pentakis(2-methylpropyl)-2,5,13,16,19,22,25,28,31,34,37,45,48,51,54,57,65,68,71,77,80,81,84,87,90-pentacosaoxo-9,10,41,42,61,62-hexathia-3,6,14,17,20,23,26,29,32,35,38,46,49,52,55,58,64,67,70,76,79,82,85,88,91-pentacosazatetracyclo[37.24.17.1112,59.072,76]hennonacontane-7-carboxamide is sourced from PubChem (CID 73352093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).