(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-N-[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-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-carboxamide

C111H166N26O22S — CID 121336692

About (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-N-[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-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-carboxamide

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-N-[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-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-carboxamide (PubChem CID 121336692) has the molecular formula C111H166N26O22S and a molecular weight of 2248.78 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-N-[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-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-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-N-[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-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-carboxamide
• PubChem CID: 121336692
• Molecular Formula: C111H166N26O22S
• Molecular Weight: 2248.78 g/mol
• Exact Mass: 2247.24
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-N-[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-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-carboxamide
• 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(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCCCCCCCCCCCCCCCC)NC1=O
• InChI: InChI=1S/C111H166N26O22S/c1-10-13-16-17-18-19-20-21-22-23-24-25-26-31-46-116-93(142)59-120-94(143)60-121-95(144)61-122-98(147)87-64-160-65-96(145)124-83(50-69-42-44-73(139)45-43-69)106(155)133(7)68(6)97(146)128-85(55-92(112)141)108(157)136-48-33-41-89(136)104(153)127-81(53-72-58-115-66-123-72)101(150)129-82(49-67(4)5)109(158)137-62-74(140)54-91(137)105(154)126-80(51-70-56-118-77-36-29-27-34-75(70)77)100(149)131-86(63-138)102(151)130-84(52-71-57-119-78-37-30-28-35-76(71)78)107(156)135(9)90(40-15-12-3)110(159)134(8)88(39-14-11-2)103(152)125-79(99(148)132-87)38-32-47-117-111(113)114/h27-30,34-37,42-45,56-58,66-68,74,79-91,118-119,138-140H,10-26,31-33,38-41,46-55,59-65H2,1-9H3,(H2,112,141)(H,115,123)(H,116,142)(H,120,143)(H,121,144)(H,122,147)(H,124,145)(H,125,152)(H,126,154)(H,127,153)(H,128,146)(H,129,150)(H,130,151)(H,131,149)(H,132,148)(H4,113,114,117)/t68-,74+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m0/s1
• InChIKey: PBTQDWAXAFNZMH-XRFANEBWSA-N
• XLogP: 1.42
• TPSA: 705.79 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 25
• Rotatable Bonds: 45
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2248.78
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	25

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,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-N-[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-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-carboxamide?

The IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-N-[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-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-carboxamide (CID 121336692) is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-N-[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-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-carboxamide.

What is the SMILES notation for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-N-[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-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-carboxamide?

The canonical SMILES for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-N-[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-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-carboxamide 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(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCCCCCCCCCCCCCCCC)NC1=O.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-N-[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-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-carboxamide?

The InChIKey is PBTQDWAXAFNZMH-XRFANEBWSA-N. The full InChI is InChI=1S/C111H166N26O22S/c1-10-13-16-17-18-19-20-21-22-23-24-25-26-31-46-116-93(142)59-120-94(143)60-121-95(144)61-122-98(147)87-64-160-65-96(145)124-83(50-69-42-44-73(139)45-43-69)106(155)133(7)68(6)97(146)128-85(55-92(112)141)108(157)136-48-33-41-89(136)104(153)127-81(53-72-58-115-66-123-72)101(150)129-82(49-67(4)5)109(158)137-62-74(140)54-91(137)105(154)126-80(51-70-56-118-77-36-29-27-34-75(70)77)100(149)131-86(63-138)102(151)130-84(52-71-57-119-78-37-30-28-35-76(71)78)107(156)135(9)90(40-15-12-3)110(159)134(8)88(39-14-11-2)103(152)125-79(99(148)132-87)38-32-47-117-111(113)114/h27-30,34-37,42-45,56-58,66-68,74,79-91,118-119,138-140H,10-26,31-33,38-41,46-55,59-65H2,1-9H3,(H2,112,141)(H,115,123)(H,116,142)(H,120,143)(H,121,144)(H,122,147)(H,124,145)(H,125,152)(H,126,154)(H,127,153)(H,128,146)(H,129,150)(H,130,151)(H,131,149)(H,132,148)(H4,113,114,117)/t68-,74+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-N-[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-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-carboxamide?

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-N-[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-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-carboxamide has a molecular weight of 2248.78 g/mol, XLogP of 1.42, 45 rotatable bonds, 23 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-N-[2-[[2-[[2-(hexadecylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-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-carboxamide is sourced from PubChem (CID 121336692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).