2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]henpentacontan-15-yl]acetic acid

C96H137N25O22S — CID 130419800

About 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]henpentacontan-15-yl]acetic acid

2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]henpentacontan-15-yl]acetic acid (PubChem CID 130419800) has the molecular formula C96H137N25O22S and a molecular weight of 2025.37 g/mol. Its IUPAC name is 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]henpentacontan-15-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]henpentacontan-15-yl]acetic acid
• PubChem CID: 130419800
• Molecular Formula: C96H137N25O22S
• Molecular Weight: 2025.37 g/mol
• Exact Mass: 2024.01
• IUPAC Name: 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]henpentacontan-15-yl]acetic 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](Cc2cn(CC(=O)O)c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCCCN)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(N)=O)NC1=O
• InChI: InChI=1S/C96H137N25O22S/c1-7-9-27-74-88(136)109-65(26-19-37-103-96(100)101)85(133)115-72(83(131)105-47-78(99)124)51-144-52-79(125)107-69(39-55-31-33-59(122)34-32-55)91(139)116(4)54(3)82(130)113-71(44-80(126)127)94(142)120-38-20-30-75(120)89(137)112-68(42-58-46-102-53-106-58)87(135)110-66(25-16-18-36-98)93(141)121-49-60(123)43-77(121)90(138)111-67(40-56-45-104-63-23-13-11-21-61(56)63)86(134)108-64(24-15-17-35-97)84(132)114-70(92(140)118(6)76(28-10-8-2)95(143)117(74)5)41-57-48-119(50-81(128)129)73-29-14-12-22-62(57)73/h11-14,21-23,29,31-34,45-46,48,53-54,60,64-72,74-77,104,122-123H,7-10,15-20,24-28,30,35-44,47,49-52,97-98H2,1-6H3,(H2,99,124)(H,102,106)(H,105,131)(H,107,125)(H,108,134)(H,109,136)(H,110,135)(H,111,138)(H,112,137)(H,113,130)(H,114,132)(H,115,133)(H,126,127)(H,128,129)(H4,100,101,103)/t54-,60+,64-,65-,66-,67-,68-,69-,70-,71-,72-,74-,75-,76-,77-/m0/s1
• InChIKey: JTYLUEJSOYJTMY-XQKSOQLKSA-N
• XLogP: -2.55
• TPSA: 714.04 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 26
• Rotatable Bonds: 33
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2025.37
LogP ≤ 5	-2.55
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	26

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 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]henpentacontan-15-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]henpentacontan-15-yl]acetic acid (CID 130419800) is 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]henpentacontan-15-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]henpentacontan-15-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]henpentacontan-15-yl]acetic 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](Cc2cn(CC(=O)O)c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCCCN)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(N)=O)NC1=O.

What is the InChIKey of 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]henpentacontan-15-yl]acetic acid?

The InChIKey is JTYLUEJSOYJTMY-XQKSOQLKSA-N. The full InChI is InChI=1S/C96H137N25O22S/c1-7-9-27-74-88(136)109-65(26-19-37-103-96(100)101)85(133)115-72(83(131)105-47-78(99)124)51-144-52-79(125)107-69(39-55-31-33-59(122)34-32-55)91(139)116(4)54(3)82(130)113-71(44-80(126)127)94(142)120-38-20-30-75(120)89(137)112-68(42-58-46-102-53-106-58)87(135)110-66(25-16-18-36-98)93(141)121-49-60(123)43-77(121)90(138)111-67(40-56-45-104-63-23-13-11-21-61(56)63)86(134)108-64(24-15-17-35-97)84(132)114-70(92(140)118(6)76(28-10-8-2)95(143)117(74)5)41-57-48-119(50-81(128)129)73-29-14-12-22-62(57)73/h11-14,21-23,29,31-34,45-46,48,53-54,60,64-72,74-77,104,122-123H,7-10,15-20,24-28,30,35-44,47,49-52,97-98H2,1-6H3,(H2,99,124)(H,102,106)(H,105,131)(H,107,125)(H,108,134)(H,109,136)(H,110,135)(H,111,138)(H,112,137)(H,113,130)(H,114,132)(H,115,133)(H,126,127)(H,128,129)(H4,100,101,103)/t54-,60+,64-,65-,66-,67-,68-,69-,70-,71-,72-,74-,75-,76-,77-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]henpentacontan-15-yl]acetic acid?

2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]henpentacontan-15-yl]acetic acid has a molecular weight of 2025.37 g/mol, XLogP of -2.55, 33 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(3-carbamimidamidopropyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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]henpentacontan-15-yl]acetic acid is sourced from PubChem (CID 130419800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).