2-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4,19-dimethyl-13,22-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecaoxo-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontan-49-yl]acetamide

C77H107N21O17S2 — CID 171400002

About 2-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4,19-dimethyl-13,22-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecaoxo-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontan-49-yl]acetamide

2-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4,19-dimethyl-13,22-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecaoxo-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontan-49-yl]acetamide (PubChem CID 171400002) has the molecular formula C77H107N21O17S2 and a molecular weight of 1662.97 g/mol. Its IUPAC name is 2-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4,19-dimethyl-13,22-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecaoxo-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontan-49-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4,19-dimethyl-13,22-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecaoxo-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontan-49-yl]acetamide
• PubChem CID: 171400002
• Molecular Formula: C77H107N21O17S2
• Molecular Weight: 1662.97 g/mol
• Exact Mass: 1661.76
• IUPAC Name: 2-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4,19-dimethyl-13,22-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecaoxo-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontan-49-yl]acetamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](N)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2
• InChI: InChI=1S/C77H107N21O17S2/c1-36(2)21-50-66(104)83-31-61(101)85-39(7)64(102)87-51(22-37(3)4)71(109)95-62(38(5)6)75(113)92-53(24-43-29-82-49-18-13-11-16-47(43)49)68(106)94-57-34-117-116-33-56(72(110)86-40(8)65(103)88-52(23-42-28-81-48-17-12-10-15-46(42)48)67(105)90-54(69(107)89-50)26-45-30-80-35-84-45)93-70(108)55(27-60(79)100)91-74(112)59-25-44(78)32-98(59)76(114)58-19-14-20-97(58)77(115)63(41(9)99)96-73(57)111/h10-13,15-18,28-30,35-41,44,50-59,62-63,81-82,99H,14,19-27,31-34,78H2,1-9H3,(H2,79,100)(H,80,84)(H,83,104)(H,85,101)(H,86,110)(H,87,102)(H,88,103)(H,89,107)(H,90,105)(H,91,112)(H,92,113)(H,93,108)(H,94,106)(H,95,109)(H,96,111)/t39-,40-,41+,44-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,62-,63-/m0/s1
• InChIKey: NCWJNAHKYIPQLV-XUBDBQCCSA-N
• XLogP: -3.29
• TPSA: 568.52 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1662.97
LogP ≤ 5	-3.29
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4,19-dimethyl-13,22-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecaoxo-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontan-49-yl]acetamide?

The IUPAC name of 2-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4,19-dimethyl-13,22-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecaoxo-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontan-49-yl]acetamide (CID 171400002) is 2-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4,19-dimethyl-13,22-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecaoxo-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontan-49-yl]acetamide.

What is the SMILES notation for 2-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4,19-dimethyl-13,22-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecaoxo-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontan-49-yl]acetamide?

The canonical SMILES for 2-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4,19-dimethyl-13,22-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecaoxo-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontan-49-yl]acetamide is CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](N)C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N2.

What is the InChIKey of 2-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4,19-dimethyl-13,22-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecaoxo-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontan-49-yl]acetamide?

The InChIKey is NCWJNAHKYIPQLV-XUBDBQCCSA-N. The full InChI is InChI=1S/C77H107N21O17S2/c1-36(2)21-50-66(104)83-31-61(101)85-39(7)64(102)87-51(22-37(3)4)71(109)95-62(38(5)6)75(113)92-53(24-43-29-82-49-18-13-11-16-47(43)49)68(106)94-57-34-117-116-33-56(72(110)86-40(8)65(103)88-52(23-42-28-81-48-17-12-10-15-46(42)48)67(105)90-54(69(107)89-50)26-45-30-80-35-84-45)93-70(108)55(27-60(79)100)91-74(112)59-25-44(78)32-98(59)76(114)58-19-14-20-97(58)77(115)63(41(9)99)96-73(57)111/h10-13,15-18,28-30,35-41,44,50-59,62-63,81-82,99H,14,19-27,31-34,78H2,1-9H3,(H2,79,100)(H,80,84)(H,83,104)(H,85,101)(H,86,110)(H,87,102)(H,88,103)(H,89,107)(H,90,105)(H,91,112)(H,92,113)(H,93,108)(H,94,106)(H,95,109)(H,96,111)/t39-,40-,41+,44-,50-,51-,52-,53-,54-,55-,56-,57-,58+,59-,62-,63-/m0/s1.

What are the key properties of 2-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4,19-dimethyl-13,22-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecaoxo-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontan-49-yl]acetamide?

2-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4,19-dimethyl-13,22-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecaoxo-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontan-49-yl]acetamide has a molecular weight of 1662.97 g/mol, XLogP of -3.29, 14 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-44-amino-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4,19-dimethyl-13,22-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,41,47,50-pentadecaoxo-25-propan-2-yl-53,54-dithia-3,6,9,12,15,18,21,24,27,30,33,36,42,48,51-pentadecazatetracyclo[29.20.4.036,40.042,46]pentapentacontan-49-yl]acetamide is sourced from PubChem (CID 171400002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).