3-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-49-(carboxymethyl)-44-formamido-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4-methyl-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-19-yl]propanoic acid

C80H108N20O21S2 — CID 167221699

About 3-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-49-(carboxymethyl)-44-formamido-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4-methyl-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-19-yl]propanoic acid

3-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-49-(carboxymethyl)-44-formamido-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4-methyl-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-19-yl]propanoic acid (PubChem CID 167221699) has the molecular formula C80H108N20O21S2 and a molecular weight of 1750.00 g/mol. Its IUPAC name is 3-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-49-(carboxymethyl)-44-formamido-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4-methyl-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-19-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-49-(carboxymethyl)-44-formamido-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4-methyl-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-19-yl]propanoic acid
• PubChem CID: 167221699
• Molecular Formula: C80H108N20O21S2
• Molecular Weight: 1750.00 g/mol
• Exact Mass: 1748.74
• IUPAC Name: 3-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-49-(carboxymethyl)-44-formamido-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4-methyl-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-19-yl]propanoic acid
• SMILES: CC(C)C[C@@H]1NC(=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)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](NC=O)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N2
• InChI: InChI=1S/C80H108N20O21S2/c1-38(2)22-52-68(109)84-32-62(103)88-51(19-20-63(104)105)69(110)91-53(23-39(3)4)74(115)97-65(40(5)6)78(119)94-55(25-44-30-83-50-17-12-10-15-48(44)50)71(112)96-59-35-123-122-34-58(75(116)87-41(7)67(108)89-54(24-43-29-82-49-16-11-9-14-47(43)49)70(111)92-56(72(113)90-52)26-45-31-81-36-85-45)95-73(114)57(28-64(106)107)93-77(118)61-27-46(86-37-101)33-100(61)79(120)60-18-13-21-99(60)80(121)66(42(8)102)98-76(59)117/h9-12,14-17,29-31,36-42,46,51-61,65-66,82-83,102H,13,18-28,32-35H2,1-8H3,(H,81,85)(H,84,109)(H,86,101)(H,87,116)(H,88,103)(H,89,108)(H,90,113)(H,91,110)(H,92,111)(H,93,118)(H,94,119)(H,95,114)(H,96,112)(H,97,115)(H,98,117)(H,104,105)(H,106,107)/t41-,42+,46-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60+,61-,65-,66-/m0/s1
• InChIKey: AAAKTHYFNZLTJY-JZPPVAGCSA-N
• XLogP: -3.06
• TPSA: 603.11 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.00
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-49-(carboxymethyl)-44-formamido-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4-methyl-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-19-yl]propanoic acid?

The IUPAC name of 3-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-49-(carboxymethyl)-44-formamido-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4-methyl-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-19-yl]propanoic acid (CID 167221699) is 3-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-49-(carboxymethyl)-44-formamido-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4-methyl-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-19-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-49-(carboxymethyl)-44-formamido-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4-methyl-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-19-yl]propanoic acid?

The canonical SMILES for 3-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-49-(carboxymethyl)-44-formamido-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4-methyl-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-19-yl]propanoic acid is CC(C)C[C@@H]1NC(=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)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](NC=O)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N2.

What is the InChIKey of 3-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-49-(carboxymethyl)-44-formamido-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4-methyl-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-19-yl]propanoic acid?

The InChIKey is AAAKTHYFNZLTJY-JZPPVAGCSA-N. The full InChI is InChI=1S/C80H108N20O21S2/c1-38(2)22-52-68(109)84-32-62(103)88-51(19-20-63(104)105)69(110)91-53(23-39(3)4)74(115)97-65(40(5)6)78(119)94-55(25-44-30-83-50-17-12-10-15-48(44)50)71(112)96-59-35-123-122-34-58(75(116)87-41(7)67(108)89-54(24-43-29-82-49-16-11-9-14-47(43)49)70(111)92-56(72(113)90-52)26-45-31-81-36-85-45)95-73(114)57(28-64(106)107)93-77(118)61-27-46(86-37-101)33-100(61)79(120)60-18-13-21-99(60)80(121)66(42(8)102)98-76(59)117/h9-12,14-17,29-31,36-42,46,51-61,65-66,82-83,102H,13,18-28,32-35H2,1-8H3,(H,81,85)(H,84,109)(H,86,101)(H,87,116)(H,88,103)(H,89,108)(H,90,113)(H,91,110)(H,92,111)(H,93,118)(H,94,119)(H,95,114)(H,96,112)(H,97,115)(H,98,117)(H,104,105)(H,106,107)/t41-,42+,46-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60+,61-,65-,66-/m0/s1.

What are the key properties of 3-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-49-(carboxymethyl)-44-formamido-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4-methyl-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-19-yl]propanoic acid?

3-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-49-(carboxymethyl)-44-formamido-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4-methyl-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-19-yl]propanoic acid has a molecular weight of 1750.00 g/mol, XLogP of -3.06, 19 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4S,7S,10S,13S,19S,22S,25S,28S,31R,34S,40R,44S,46S,49S)-49-(carboxymethyl)-44-formamido-34-[(1R)-1-hydroxyethyl]-10-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-4-methyl-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-19-yl]propanoic acid is sourced from PubChem (CID 167221699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).