(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-36-(4-aminobutyl)-4,24-bis(2-amino-2-oxoethyl)-60-(3-amino-3-oxopropyl)-7,13,39,54-tetrakis(3-carbamimidamidopropyl)-33-[(1R)-1-hydroxyethyl]-45,71,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-30-(2-methylsulfanylethyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctacontane-16-carboxamide

C99H164N42O33S7 — CID 131874252

About (1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-36-(4-aminobutyl)-4,24-bis(2-amino-2-oxoethyl)-60-(3-amino-3-oxopropyl)-7,13,39,54-tetrakis(3-carbamimidamidopropyl)-33-[(1R)-1-hydroxyethyl]-45,71,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-30-(2-methylsulfanylethyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctacontane-16-carboxamide

(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-36-(4-aminobutyl)-4,24-bis(2-amino-2-oxoethyl)-60-(3-amino-3-oxopropyl)-7,13,39,54-tetrakis(3-carbamimidamidopropyl)-33-[(1R)-1-hydroxyethyl]-45,71,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-30-(2-methylsulfanylethyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctacontane-16-carboxamide (PubChem CID 131874252) has the molecular formula C99H164N42O33S7 and a molecular weight of 2695.13 g/mol. Its IUPAC name is (1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-36-(4-aminobutyl)-4,24-bis(2-amino-2-oxoethyl)-60-(3-amino-3-oxopropyl)-7,13,39,54-tetrakis(3-carbamimidamidopropyl)-33-[(1R)-1-hydroxyethyl]-45,71,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-30-(2-methylsulfanylethyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctacontane-16-carboxamide.

Molecular Properties

• Compound Name: (1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-36-(4-aminobutyl)-4,24-bis(2-amino-2-oxoethyl)-60-(3-amino-3-oxopropyl)-7,13,39,54-tetrakis(3-carbamimidamidopropyl)-33-[(1R)-1-hydroxyethyl]-45,71,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-30-(2-methylsulfanylethyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctacontane-16-carboxamide
• PubChem CID: 131874252
• Molecular Formula: C99H164N42O33S7
• Molecular Weight: 2695.13 g/mol
• Exact Mass: 2693.05
• IUPAC Name: (1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-36-(4-aminobutyl)-4,24-bis(2-amino-2-oxoethyl)-60-(3-amino-3-oxopropyl)-7,13,39,54-tetrakis(3-carbamimidamidopropyl)-33-[(1R)-1-hydroxyethyl]-45,71,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-30-(2-methylsulfanylethyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctacontane-16-carboxamide
• SMILES: [H]/N=C(/N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN/C(N)=N\[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CSSC[C@@H](C(N)=O)NC1=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC3=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N2
• InChI: InChI=1S/C99H164N42O33S7/c1-44-76(155)134-61(37-144)90(169)139-63-41-180-181-42-64-92(171)133-57(29-68(103)148)87(166)127-50(12-7-24-115-97(108)109)79(158)119-33-72(152)124-51(13-8-25-116-98(110)111)82(161)136-62(75(105)154)39-177-179-43-66(137-88(167)58(30-69(104)149)132-86(165)56(28-46-15-17-47(146)18-16-46)131-84(163)55(21-27-175-3)130-95(174)74(45(2)145)141-85(164)52(10-4-5-22-100)128-83(162)53(129-91(63)170)14-9-26-117-99(112)113)94(173)140-65(93(172)135-59(35-142)81(160)121-34-73(153)125-60(36-143)89(168)138-64)40-178-176-38-48(101)77(156)126-54(19-20-67(102)147)80(159)120-32-71(151)123-49(11-6-23-114-96(106)107)78(157)118-31-70(150)122-44/h15-18,44-45,48-66,74,142-146H,4-14,19-43,100-101H2,1-3H3,(H2,102,147)(H2,103,148)(H2,104,149)(H2,105,154)(H,118,157)(H,119,158)(H,120,159)(H,121,160)(H,122,150)(H,123,151)(H,124,152)(H,125,153)(H,126,156)(H,127,166)(H,128,162)(H,129,170)(H,130,174)(H,131,163)(H,132,165)(H,133,171)(H,134,155)(H,135,172)(H,136,161)(H,137,167)(H,138,168)(H,139,169)(H,140,173)(H,141,164)(H4,106,107,114)(H4,108,109,115)(H4,110,111,116)(H4,112,113,117)/t44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,74-/m0/s1
• InChIKey: AXLMZYSZIGYXPI-BNCSOAJHSA-N
• XLogP: -21.58
• TPSA: 1271.55 Ų
• H-Bond Donors: 47
• H-Bond Acceptors: 46
• Rotatable Bonds: 37
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2695.13
LogP ≤ 5	-21.58
H-Bond Donors ≤ 5	47
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-36-(4-aminobutyl)-4,24-bis(2-amino-2-oxoethyl)-60-(3-amino-3-oxopropyl)-7,13,39,54-tetrakis(3-carbamimidamidopropyl)-33-[(1R)-1-hydroxyethyl]-45,71,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-30-(2-methylsulfanylethyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctacontane-16-carboxamide?

The IUPAC name of (1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-36-(4-aminobutyl)-4,24-bis(2-amino-2-oxoethyl)-60-(3-amino-3-oxopropyl)-7,13,39,54-tetrakis(3-carbamimidamidopropyl)-33-[(1R)-1-hydroxyethyl]-45,71,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-30-(2-methylsulfanylethyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctacontane-16-carboxamide (CID 131874252) is (1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-36-(4-aminobutyl)-4,24-bis(2-amino-2-oxoethyl)-60-(3-amino-3-oxopropyl)-7,13,39,54-tetrakis(3-carbamimidamidopropyl)-33-[(1R)-1-hydroxyethyl]-45,71,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-30-(2-methylsulfanylethyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctacontane-16-carboxamide.

What is the SMILES notation for (1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-36-(4-aminobutyl)-4,24-bis(2-amino-2-oxoethyl)-60-(3-amino-3-oxopropyl)-7,13,39,54-tetrakis(3-carbamimidamidopropyl)-33-[(1R)-1-hydroxyethyl]-45,71,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-30-(2-methylsulfanylethyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctacontane-16-carboxamide?

The canonical SMILES for (1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-36-(4-aminobutyl)-4,24-bis(2-amino-2-oxoethyl)-60-(3-amino-3-oxopropyl)-7,13,39,54-tetrakis(3-carbamimidamidopropyl)-33-[(1R)-1-hydroxyethyl]-45,71,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-30-(2-methylsulfanylethyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctacontane-16-carboxamide is [H]/N=C(/N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCN/C(N)=N\[H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CSSC[C@@H](C(N)=O)NC1=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC3=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N2.

What is the InChIKey of (1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-36-(4-aminobutyl)-4,24-bis(2-amino-2-oxoethyl)-60-(3-amino-3-oxopropyl)-7,13,39,54-tetrakis(3-carbamimidamidopropyl)-33-[(1R)-1-hydroxyethyl]-45,71,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-30-(2-methylsulfanylethyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctacontane-16-carboxamide?

The InChIKey is AXLMZYSZIGYXPI-BNCSOAJHSA-N. The full InChI is InChI=1S/C99H164N42O33S7/c1-44-76(155)134-61(37-144)90(169)139-63-41-180-181-42-64-92(171)133-57(29-68(103)148)87(166)127-50(12-7-24-115-97(108)109)79(158)119-33-72(152)124-51(13-8-25-116-98(110)111)82(161)136-62(75(105)154)39-177-179-43-66(137-88(167)58(30-69(104)149)132-86(165)56(28-46-15-17-47(146)18-16-46)131-84(163)55(21-27-175-3)130-95(174)74(45(2)145)141-85(164)52(10-4-5-22-100)128-83(162)53(129-91(63)170)14-9-26-117-99(112)113)94(173)140-65(93(172)135-59(35-142)81(160)121-34-73(153)125-60(36-143)89(168)138-64)40-178-176-38-48(101)77(156)126-54(19-20-67(102)147)80(159)120-32-71(151)123-49(11-6-23-114-96(106)107)78(157)118-31-70(150)122-44/h15-18,44-45,48-66,74,142-146H,4-14,19-43,100-101H2,1-3H3,(H2,102,147)(H2,103,148)(H2,104,149)(H2,105,154)(H,118,157)(H,119,158)(H,120,159)(H,121,160)(H,122,150)(H,123,151)(H,124,152)(H,125,153)(H,126,156)(H,127,166)(H,128,162)(H,129,170)(H,130,174)(H,131,163)(H,132,165)(H,133,171)(H,134,155)(H,135,172)(H,136,161)(H,137,167)(H,138,168)(H,139,169)(H,140,173)(H,141,164)(H4,106,107,114)(H4,108,109,115)(H4,110,111,116)(H4,112,113,117)/t44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,74-/m0/s1.

What are the key properties of (1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-36-(4-aminobutyl)-4,24-bis(2-amino-2-oxoethyl)-60-(3-amino-3-oxopropyl)-7,13,39,54-tetrakis(3-carbamimidamidopropyl)-33-[(1R)-1-hydroxyethyl]-45,71,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-30-(2-methylsulfanylethyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctacontane-16-carboxamide?

(1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-36-(4-aminobutyl)-4,24-bis(2-amino-2-oxoethyl)-60-(3-amino-3-oxopropyl)-7,13,39,54-tetrakis(3-carbamimidamidopropyl)-33-[(1R)-1-hydroxyethyl]-45,71,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-30-(2-methylsulfanylethyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctacontane-16-carboxamide has a molecular weight of 2695.13 g/mol, XLogP of -21.58, 37 rotatable bonds, 47 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,7S,13S,16R,21R,24S,27S,30S,33S,36S,39S,42R,45S,48S,54S,60S,63R,68R,71S,77S)-63-amino-36-(4-aminobutyl)-4,24-bis(2-amino-2-oxoethyl)-60-(3-amino-3-oxopropyl)-7,13,39,54-tetrakis(3-carbamimidamidopropyl)-33-[(1R)-1-hydroxyethyl]-45,71,77-tris(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-48-methyl-30-(2-methylsulfanylethyl)-2,5,8,11,14,23,26,29,32,35,38,41,44,47,50,53,56,59,62,69,72,75,78,85-tetracosaoxo-18,19,65,66,81,82-hexathia-3,6,9,12,15,22,25,28,31,34,37,40,43,46,49,52,55,58,61,70,73,76,79,84-tetracosazatricyclo[40.37.4.221,68]pentaoctacontane-16-carboxamide is sourced from PubChem (CID 131874252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).