(3S)-3-[[4-[3-[2-[2-[3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-(hexadecylamino)-4-oxobutanoic acid

C125H190N26O29S — CID 134383832

About (3S)-3-[[4-[3-[2-[2-[3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-(hexadecylamino)-4-oxobutanoic acid

(3S)-3-[[4-[3-[2-[2-[3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-(hexadecylamino)-4-oxobutanoic acid (PubChem CID 134383832) has the molecular formula C125H190N26O29S and a molecular weight of 2553.11 g/mol. Its IUPAC name is (3S)-3-[[4-[3-[2-[2-[3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-(hexadecylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[4-[3-[2-[2-[3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-(hexadecylamino)-4-oxobutanoic acid
• PubChem CID: 134383832
• Molecular Formula: C125H190N26O29S
• Molecular Weight: 2553.11 g/mol
• Exact Mass: 2551.39
• IUPAC Name: (3S)-3-[[4-[3-[2-[2-[3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-(hexadecylamino)-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)NCCCCCCCCCCCCCCCC)NC1=O
• InChI: InChI=1S/C125H190N26O29S/c1-10-13-16-17-18-19-20-21-22-23-24-25-26-31-50-131-111(164)93(67-108(159)160)137-105(156)49-48-104(155)129-52-34-55-178-57-59-180-60-58-179-56-35-53-130-106(157)72-135-112(165)99-75-181-76-107(158)138-95(62-80-44-46-84(153)47-45-80)120(173)147(7)79(6)110(163)142-97(68-109(161)162)122(175)150-54-33-43-101(150)118(171)141-92(65-83-71-128-77-136-83)115(168)143-94(61-78(4)5)123(176)151-73-85(154)66-103(151)119(172)140-91(63-81-69-133-88-38-29-27-36-86(81)88)114(167)145-98(74-152)116(169)144-96(64-82-70-134-89-39-30-28-37-87(82)89)121(174)149(9)102(42-15-12-3)124(177)148(8)100(41-14-11-2)117(170)139-90(113(166)146-99)40-32-51-132-125(126)127/h27-30,36-39,44-47,69-71,77-79,85,90-103,133-134,152-154H,10-26,31-35,40-43,48-68,72-76H2,1-9H3,(H,128,136)(H,129,155)(H,130,157)(H,131,164)(H,135,165)(H,137,156)(H,138,158)(H,139,170)(H,140,172)(H,141,171)(H,142,163)(H,143,168)(H,144,169)(H,145,167)(H,146,166)(H,159,160)(H,161,162)(H4,126,127,132)/t79-,85+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-/m0/s1
• InChIKey: YMCXYLKMKOFCRE-XYXOEENFSA-N
• XLogP: 2.58
• TPSA: 794.09 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 30
• Rotatable Bonds: 62
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2553.11
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-3-[[4-[3-[2-[2-[3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-(hexadecylamino)-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[4-[3-[2-[2-[3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-(hexadecylamino)-4-oxobutanoic acid (CID 134383832) is (3S)-3-[[4-[3-[2-[2-[3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-(hexadecylamino)-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[4-[3-[2-[2-[3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-(hexadecylamino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[4-[3-[2-[2-[3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-(hexadecylamino)-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)N[C@@H](CC(=O)O)C(=O)NCCCCCCCCCCCCCCCC)NC1=O.

What is the InChIKey of (3S)-3-[[4-[3-[2-[2-[3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-(hexadecylamino)-4-oxobutanoic acid?

The InChIKey is YMCXYLKMKOFCRE-XYXOEENFSA-N. The full InChI is InChI=1S/C125H190N26O29S/c1-10-13-16-17-18-19-20-21-22-23-24-25-26-31-50-131-111(164)93(67-108(159)160)137-105(156)49-48-104(155)129-52-34-55-178-57-59-180-60-58-179-56-35-53-130-106(157)72-135-112(165)99-75-181-76-107(158)138-95(62-80-44-46-84(153)47-45-80)120(173)147(7)79(6)110(163)142-97(68-109(161)162)122(175)150-54-33-43-101(150)118(171)141-92(65-83-71-128-77-136-83)115(168)143-94(61-78(4)5)123(176)151-73-85(154)66-103(151)119(172)140-91(63-81-69-133-88-38-29-27-36-86(81)88)114(167)145-98(74-152)116(169)144-96(64-82-70-134-89-39-30-28-37-87(82)89)121(174)149(9)102(42-15-12-3)124(177)148(8)100(41-14-11-2)117(170)139-90(113(166)146-99)40-32-51-132-125(126)127/h27-30,36-39,44-47,69-71,77-79,85,90-103,133-134,152-154H,10-26,31-35,40-43,48-68,72-76H2,1-9H3,(H,128,136)(H,129,155)(H,130,157)(H,131,164)(H,135,165)(H,137,156)(H,138,158)(H,139,170)(H,140,172)(H,141,171)(H,142,163)(H,143,168)(H,144,169)(H,145,167)(H,146,166)(H,159,160)(H,161,162)(H4,126,127,132)/t79-,85+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-/m0/s1.

What are the key properties of (3S)-3-[[4-[3-[2-[2-[3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-(hexadecylamino)-4-oxobutanoic acid?

(3S)-3-[[4-[3-[2-[2-[3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-(hexadecylamino)-4-oxobutanoic acid has a molecular weight of 2553.11 g/mol, XLogP of 2.58, 62 rotatable bonds, 25 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[3-[2-[2-[3-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-(hexadecylamino)-4-oxobutanoic acid is sourced from PubChem (CID 134383832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).