(3S,6S,15S,18S,21S,24E,27S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacont-24-ene-27-carboxamide

C92H128N24O19 — CID 121386628

About (3S,6S,15S,18S,21S,24E,27S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacont-24-ene-27-carboxamide

(3S,6S,15S,18S,21S,24E,27S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacont-24-ene-27-carboxamide (PubChem CID 121386628) has the molecular formula C92H128N24O19 and a molecular weight of 1874.18 g/mol. Its IUPAC name is (3S,6S,15S,18S,21S,24E,27S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacont-24-ene-27-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,15S,18S,21S,24E,27S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacont-24-ene-27-carboxamide
• PubChem CID: 121386628
• Molecular Formula: C92H128N24O19
• Molecular Weight: 1874.18 g/mol
• Exact Mass: 1872.98
• IUPAC Name: (3S,6S,15S,18S,21S,24E,27S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacont-24-ene-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]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\C[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C92H128N24O19/c1-9-11-27-71-84(128)105-63(26-18-36-98-92(95)96)80(124)104-62(79(123)101-48-76(94)120)25-17-31-77(121)103-67(40-53-32-34-57(118)35-33-53)87(131)112(6)52(5)78(122)108-69(44-75(93)119)90(134)116-38-20-30-73(116)86(130)107-65(43-56-47-97-50-102-56)82(126)109-66(39-51(3)4)89(133)115-37-19-29-72(115)85(129)106-64(41-54-45-99-60-23-15-13-21-58(54)60)81(125)111-70(49-117)83(127)110-68(42-55-46-100-61-24-16-14-22-59(55)61)88(132)114(8)74(28-12-10-2)91(135)113(71)7/h13-17,21-24,31-35,45-47,50-52,62-74,99-100,117-118H,9-12,18-20,25-30,36-44,48-49H2,1-8H3,(H2,93,119)(H2,94,120)(H,97,102)(H,101,123)(H,103,121)(H,104,124)(H,105,128)(H,106,129)(H,107,130)(H,108,122)(H,109,126)(H,110,127)(H,111,125)(H4,95,96,98)/b31-17-/t52-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73?,74-/m0/s1
• InChIKey: HCPQXMKAXJAONH-AVMPZJLHSA-N
• XLogP: -1.69
• TPSA: 641.35 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1874.18
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

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,15S,18S,21S,24E,27S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacont-24-ene-27-carboxamide?

The IUPAC name of (3S,6S,15S,18S,21S,24E,27S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacont-24-ene-27-carboxamide (CID 121386628) is (3S,6S,15S,18S,21S,24E,27S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacont-24-ene-27-carboxamide.

What is the SMILES notation for (3S,6S,15S,18S,21S,24E,27S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacont-24-ene-27-carboxamide?

The canonical SMILES for (3S,6S,15S,18S,21S,24E,27S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacont-24-ene-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]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)C2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\C[C@@H](C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,15S,18S,21S,24E,27S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacont-24-ene-27-carboxamide?

The InChIKey is HCPQXMKAXJAONH-AVMPZJLHSA-N. The full InChI is InChI=1S/C92H128N24O19/c1-9-11-27-71-84(128)105-63(26-18-36-98-92(95)96)80(124)104-62(79(123)101-48-76(94)120)25-17-31-77(121)103-67(40-53-32-34-57(118)35-33-53)87(131)112(6)52(5)78(122)108-69(44-75(93)119)90(134)116-38-20-30-73(116)86(130)107-65(43-56-47-97-50-102-56)82(126)109-66(39-51(3)4)89(133)115-37-19-29-72(115)85(129)106-64(41-54-45-99-60-23-15-13-21-58(54)60)81(125)111-70(49-117)83(127)110-68(42-55-46-100-61-24-16-14-22-59(55)61)88(132)114(8)74(28-12-10-2)91(135)113(71)7/h13-17,21-24,31-35,45-47,50-52,62-74,99-100,117-118H,9-12,18-20,25-30,36-44,48-49H2,1-8H3,(H2,93,119)(H2,94,120)(H,97,102)(H,101,123)(H,103,121)(H,104,124)(H,105,128)(H,106,129)(H,107,130)(H,108,122)(H,109,126)(H,110,127)(H,111,125)(H4,95,96,98)/b31-17-/t52-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73?,74-/m0/s1.

What are the key properties of (3S,6S,15S,18S,21S,24E,27S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacont-24-ene-27-carboxamide?

(3S,6S,15S,18S,21S,24E,27S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacont-24-ene-27-carboxamide has a molecular weight of 1874.18 g/mol, XLogP of -1.69, 26 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,15S,18S,21S,24E,27S,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacont-24-ene-27-carboxamide is sourced from PubChem (CID 121386628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).