2-[(5R,8S,11S,14S,17S,20S,23S,29S,32S,35S,38R,41R,44R)-44-amino-20,32-bis(3-carbamimidamidopropyl)-41-[(1S)-1-hydroxyethyl]-17-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-5,11,38-tris[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-2,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-8-propan-2-yl-1-thia-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecazacyclopentatetracont-14-yl]acetamide

C87H114N24O22S — CID 155547264

About 2-[(5R,8S,11S,14S,17S,20S,23S,29S,32S,35S,38R,41R,44R)-44-amino-20,32-bis(3-carbamimidamidopropyl)-41-[(1S)-1-hydroxyethyl]-17-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-5,11,38-tris[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-2,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-8-propan-2-yl-1-thia-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecazacyclopentatetracont-14-yl]acetamide

2-[(5R,8S,11S,14S,17S,20S,23S,29S,32S,35S,38R,41R,44R)-44-amino-20,32-bis(3-carbamimidamidopropyl)-41-[(1S)-1-hydroxyethyl]-17-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-5,11,38-tris[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-2,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-8-propan-2-yl-1-thia-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecazacyclopentatetracont-14-yl]acetamide (PubChem CID 155547264) has the molecular formula C87H114N24O22S and a molecular weight of 1880.08 g/mol. Its IUPAC name is 2-[(5R,8S,11S,14S,17S,20S,23S,29S,32S,35S,38R,41R,44R)-44-amino-20,32-bis(3-carbamimidamidopropyl)-41-[(1S)-1-hydroxyethyl]-17-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-5,11,38-tris[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-2,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-8-propan-2-yl-1-thia-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecazacyclopentatetracont-14-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5R,8S,11S,14S,17S,20S,23S,29S,32S,35S,38R,41R,44R)-44-amino-20,32-bis(3-carbamimidamidopropyl)-41-[(1S)-1-hydroxyethyl]-17-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-5,11,38-tris[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-2,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-8-propan-2-yl-1-thia-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecazacyclopentatetracont-14-yl]acetamide
• PubChem CID: 155547264
• Molecular Formula: C87H114N24O22S
• Molecular Weight: 1880.08 g/mol
• Exact Mass: 1878.83
• IUPAC Name: 2-[(5R,8S,11S,14S,17S,20S,23S,29S,32S,35S,38R,41R,44R)-44-amino-20,32-bis(3-carbamimidamidopropyl)-41-[(1S)-1-hydroxyethyl]-17-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-5,11,38-tris[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-2,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-8-propan-2-yl-1-thia-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecazacyclopentatetracont-14-yl]acetamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](N)CSC(=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C87H114N24O22S/c1-42(2)69-82(130)105-62(33-47-21-27-52(117)28-22-47)80(128)111-87(133)134-41-55(88)72(120)109-70(43(3)113)83(131)106-60(31-45-17-23-50(115)24-18-45)76(124)104-64(35-49-38-97-57-14-8-6-12-54(49)57)77(125)100-58(15-9-29-94-85(90)91)74(122)103-63(34-48-37-96-56-13-7-5-11-53(48)56)73(121)98-39-68(119)99-66(40-112)81(129)101-59(16-10-30-95-86(92)93)75(123)110-71(44(4)114)84(132)107-65(36-67(89)118)78(126)102-61(79(127)108-69)32-46-19-25-51(116)26-20-46/h5-8,11-14,17-28,37-38,42-44,55,58-66,69-71,96-97,112-117H,9-10,15-16,29-36,39-41,88H2,1-4H3,(H2,89,118)(H,98,121)(H,99,119)(H,100,125)(H,101,129)(H,102,126)(H,103,122)(H,104,124)(H,105,130)(H,106,131)(H,107,132)(H,108,127)(H,109,120)(H,110,123)(H4,90,91,94)(H4,92,93,95)(H,111,128,133)/t43-,44+,55-,58-,59-,60+,61-,62+,63-,64-,65-,66-,69-,70+,71-/m0/s1
• InChIKey: IROUNNXWXIOBNG-PCPJGPLYSA-N
• XLogP: -5.66
• TPSA: 770.34 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1880.08
LogP ≤ 5	-5.66
H-Bond Donors ≤ 5	30
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,8S,11S,14S,17S,20S,23S,29S,32S,35S,38R,41R,44R)-44-amino-20,32-bis(3-carbamimidamidopropyl)-41-[(1S)-1-hydroxyethyl]-17-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-5,11,38-tris[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-2,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-8-propan-2-yl-1-thia-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecazacyclopentatetracont-14-yl]acetamide?

The IUPAC name of 2-[(5R,8S,11S,14S,17S,20S,23S,29S,32S,35S,38R,41R,44R)-44-amino-20,32-bis(3-carbamimidamidopropyl)-41-[(1S)-1-hydroxyethyl]-17-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-5,11,38-tris[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-2,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-8-propan-2-yl-1-thia-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecazacyclopentatetracont-14-yl]acetamide (CID 155547264) is 2-[(5R,8S,11S,14S,17S,20S,23S,29S,32S,35S,38R,41R,44R)-44-amino-20,32-bis(3-carbamimidamidopropyl)-41-[(1S)-1-hydroxyethyl]-17-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-5,11,38-tris[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-2,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-8-propan-2-yl-1-thia-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecazacyclopentatetracont-14-yl]acetamide.

What is the SMILES notation for 2-[(5R,8S,11S,14S,17S,20S,23S,29S,32S,35S,38R,41R,44R)-44-amino-20,32-bis(3-carbamimidamidopropyl)-41-[(1S)-1-hydroxyethyl]-17-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-5,11,38-tris[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-2,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-8-propan-2-yl-1-thia-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecazacyclopentatetracont-14-yl]acetamide?

The canonical SMILES for 2-[(5R,8S,11S,14S,17S,20S,23S,29S,32S,35S,38R,41R,44R)-44-amino-20,32-bis(3-carbamimidamidopropyl)-41-[(1S)-1-hydroxyethyl]-17-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-5,11,38-tris[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-2,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-8-propan-2-yl-1-thia-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecazacyclopentatetracont-14-yl]acetamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](N)CSC(=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 2-[(5R,8S,11S,14S,17S,20S,23S,29S,32S,35S,38R,41R,44R)-44-amino-20,32-bis(3-carbamimidamidopropyl)-41-[(1S)-1-hydroxyethyl]-17-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-5,11,38-tris[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-2,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-8-propan-2-yl-1-thia-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecazacyclopentatetracont-14-yl]acetamide?

The InChIKey is IROUNNXWXIOBNG-PCPJGPLYSA-N. The full InChI is InChI=1S/C87H114N24O22S/c1-42(2)69-82(130)105-62(33-47-21-27-52(117)28-22-47)80(128)111-87(133)134-41-55(88)72(120)109-70(43(3)113)83(131)106-60(31-45-17-23-50(115)24-18-45)76(124)104-64(35-49-38-97-57-14-8-6-12-54(49)57)77(125)100-58(15-9-29-94-85(90)91)74(122)103-63(34-48-37-96-56-13-7-5-11-53(48)56)73(121)98-39-68(119)99-66(40-112)81(129)101-59(16-10-30-95-86(92)93)75(123)110-71(44(4)114)84(132)107-65(36-67(89)118)78(126)102-61(79(127)108-69)32-46-19-25-51(116)26-20-46/h5-8,11-14,17-28,37-38,42-44,55,58-66,69-71,96-97,112-117H,9-10,15-16,29-36,39-41,88H2,1-4H3,(H2,89,118)(H,98,121)(H,99,119)(H,100,125)(H,101,129)(H,102,126)(H,103,122)(H,104,124)(H,105,130)(H,106,131)(H,107,132)(H,108,127)(H,109,120)(H,110,123)(H4,90,91,94)(H4,92,93,95)(H,111,128,133)/t43-,44+,55-,58-,59-,60+,61-,62+,63-,64-,65-,66-,69-,70+,71-/m0/s1.

What are the key properties of 2-[(5R,8S,11S,14S,17S,20S,23S,29S,32S,35S,38R,41R,44R)-44-amino-20,32-bis(3-carbamimidamidopropyl)-41-[(1S)-1-hydroxyethyl]-17-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-5,11,38-tris[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-2,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-8-propan-2-yl-1-thia-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecazacyclopentatetracont-14-yl]acetamide?

2-[(5R,8S,11S,14S,17S,20S,23S,29S,32S,35S,38R,41R,44R)-44-amino-20,32-bis(3-carbamimidamidopropyl)-41-[(1S)-1-hydroxyethyl]-17-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-5,11,38-tris[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-2,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-8-propan-2-yl-1-thia-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecazacyclopentatetracont-14-yl]acetamide has a molecular weight of 1880.08 g/mol, XLogP of -5.66, 24 rotatable bonds, 30 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,11S,14S,17S,20S,23S,29S,32S,35S,38R,41R,44R)-44-amino-20,32-bis(3-carbamimidamidopropyl)-41-[(1S)-1-hydroxyethyl]-17-[(1R)-1-hydroxyethyl]-23-(hydroxymethyl)-5,11,38-tris[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-2,4,7,10,13,16,19,22,25,28,31,34,37,40,43-pentadecaoxo-8-propan-2-yl-1-thia-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecazacyclopentatetracont-14-yl]acetamide is sourced from PubChem (CID 155547264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).