(3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

C102H172N36O32S7 — CID 91933123

About (3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 91933123) has the molecular formula C102H172N36O32S7 and a molecular weight of 2639.19 g/mol. Its IUPAC name is (3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 91933123
• Molecular Formula: C102H172N36O32S7
• Molecular Weight: 2639.19 g/mol
• Exact Mass: 2637.10
• IUPAC Name: (3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H]2CSSC[C@H](C(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)[C@@H](C)O)NC1=O
• InChI: InChI=1S/C102H172N36O32S7/c1-50(2)34-63(128-87(157)60(20-14-31-113-101(109)110)125-95(165)68(43-141)132-97(167)71-46-174-172-44-55(107)82(152)124-57(17-7-11-28-104)84(154)116-38-75(145)120-56(16-6-10-27-103)83(153)115-37-74(144)119-51(3)81(151)123-59(89(159)134-71)19-9-13-30-106)91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-176-177-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70-47-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(126-96(70)166)21-15-32-114-102(111)112/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52-,55-,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68+,69-,70+,71+,72-,73+,79+/m1/s1
• InChIKey: KNJNGVKTAFTUFL-OCMUWRIYSA-N
• XLogP: -16.21
• TPSA: 1133.84 Ų
• H-Bond Donors: 42
• H-Bond Acceptors: 45
• Rotatable Bonds: 60
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2639.19
LogP ≤ 5	-16.21
H-Bond Donors ≤ 5	42
H-Bond Acceptors ≤ 10	45

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 (3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid (CID 91933123) is (3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@H](CCCCN)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H]2CSSC[C@H](C(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)[C@@H](C)O)NC1=O.

What is the InChIKey of (3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is KNJNGVKTAFTUFL-OCMUWRIYSA-N. The full InChI is InChI=1S/C102H172N36O32S7/c1-50(2)34-63(128-87(157)60(20-14-31-113-101(109)110)125-95(165)68(43-141)132-97(167)71-46-174-172-44-55(107)82(152)124-57(17-7-11-28-104)84(154)116-38-75(145)120-56(16-6-10-27-103)83(153)115-37-74(144)119-51(3)81(151)123-59(89(159)134-71)19-9-13-30-106)91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-176-177-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70-47-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(126-96(70)166)21-15-32-114-102(111)112/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52-,55-,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66-,67+,68+,69-,70+,71+,72-,73+,79+/m1/s1.

What are the key properties of (3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 2639.19 g/mol, XLogP of -16.21, 60 rotatable bonds, 42 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(4R,7S)-4-[[(2S,3R)-1-[[2-[[(2S)-1-[[(4S,7R,13R,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10R,16R,22R,25S)-25-amino-7,16,22-tris(4-aminobutyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 91933123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).