(4R)-4-[[(7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]carbamoyl]-5,5-dimethylhexanoic acid

C74H104N16O19S2 — CID 175636574

About (4R)-4-[[(7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]carbamoyl]-5,5-dimethylhexanoic acid

(4R)-4-[[(7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]carbamoyl]-5,5-dimethylhexanoic acid (PubChem CID 175636574) has the molecular formula C74H104N16O19S2 and a molecular weight of 1585.87 g/mol. Its IUPAC name is (4R)-4-[[(7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]carbamoyl]-5,5-dimethylhexanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]carbamoyl]-5,5-dimethylhexanoic acid
• PubChem CID: 175636574
• Molecular Formula: C74H104N16O19S2
• Molecular Weight: 1585.87 g/mol
• Exact Mass: 1584.71
• IUPAC Name: (4R)-4-[[(7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]carbamoyl]-5,5-dimethylhexanoic 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](NC(=O)[C@H](CCC(=O)O)C(C)(C)C)CSSCC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)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
• InChI: InChI=1S/C74H104N16O19S2/c1-36(2)24-50-64(99)78-32-57(92)81-49(21-23-59(95)96)65(100)84-51(25-37(3)4)69(104)89-60(38(5)6)72(107)86-53(27-42-30-77-48-19-15-13-17-45(42)48)67(102)88-56(71(106)90-61(40(8)91)73(108)109)34-111-110-33-55(87-63(98)46(74(9,10)11)20-22-58(93)94)70(105)80-39(7)62(97)82-52(26-41-29-76-47-18-14-12-16-44(41)47)66(101)85-54(68(103)83-50)28-43-31-75-35-79-43/h12-19,29-31,35-40,46,49-56,60-61,76-77,91H,20-28,32-34H2,1-11H3,(H,75,79)(H,78,99)(H,80,105)(H,81,92)(H,82,97)(H,83,103)(H,84,100)(H,85,101)(H,86,107)(H,87,98)(H,88,102)(H,89,104)(H,90,106)(H,93,94)(H,95,96)(H,108,109)/t39-,40+,46-,49-,50-,51-,52-,53-,54-,55-,56?,60-,61-/m0/s1
• InChIKey: GCYFXDYRFRMMSY-UVHJRTGSSA-N
• XLogP: 0.87
• TPSA: 541.59 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.87
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]carbamoyl]-5,5-dimethylhexanoic acid?

The IUPAC name of (4R)-4-[[(7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]carbamoyl]-5,5-dimethylhexanoic acid (CID 175636574) is (4R)-4-[[(7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]carbamoyl]-5,5-dimethylhexanoic acid.

What is the SMILES notation for (4R)-4-[[(7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]carbamoyl]-5,5-dimethylhexanoic acid?

The canonical SMILES for (4R)-4-[[(7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]carbamoyl]-5,5-dimethylhexanoic 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](NC(=O)[C@H](CCC(=O)O)C(C)(C)C)CSSCC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)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.

What is the InChIKey of (4R)-4-[[(7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]carbamoyl]-5,5-dimethylhexanoic acid?

The InChIKey is GCYFXDYRFRMMSY-UVHJRTGSSA-N. The full InChI is InChI=1S/C74H104N16O19S2/c1-36(2)24-50-64(99)78-32-57(92)81-49(21-23-59(95)96)65(100)84-51(25-37(3)4)69(104)89-60(38(5)6)72(107)86-53(27-42-30-77-48-19-15-13-17-45(42)48)67(102)88-56(71(106)90-61(40(8)91)73(108)109)34-111-110-33-55(87-63(98)46(74(9,10)11)20-22-58(93)94)70(105)80-39(7)62(97)82-52(26-41-29-76-47-18-14-12-16-44(41)47)66(101)85-54(68(103)83-50)28-43-31-75-35-79-43/h12-19,29-31,35-40,46,49-56,60-61,76-77,91H,20-28,32-34H2,1-11H3,(H,75,79)(H,78,99)(H,80,105)(H,81,92)(H,82,97)(H,83,103)(H,84,100)(H,85,101)(H,86,107)(H,87,98)(H,88,102)(H,89,104)(H,90,106)(H,93,94)(H,95,96)(H,108,109)/t39-,40+,46-,49-,50-,51-,52-,53-,54-,55-,56?,60-,61-/m0/s1.

What are the key properties of (4R)-4-[[(7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]carbamoyl]-5,5-dimethylhexanoic acid?

(4R)-4-[[(7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]carbamoyl]-5,5-dimethylhexanoic acid has a molecular weight of 1585.87 g/mol, XLogP of 0.87, 23 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]carbamoyl]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 175636574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).