(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid

C79H130N8O24S2 — CID 157058200

About (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid (PubChem CID 157058200) has the molecular formula C79H130N8O24S2 and a molecular weight of 1640.08 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid
• PubChem CID: 157058200
• Molecular Formula: C79H130N8O24S2
• Molecular Weight: 1640.08 g/mol
• Exact Mass: 1638.86
• IUPAC Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](CC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCCCC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCN3C(=O)CC(SC)C3=O)c2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C79H130N8O24S2/c1-14-55(4)60(49-69(91)79(7,8)85(9)10)76(97)86(11)64(54(2)3)50-67(111-57(6)88)75-84-63(53-113-75)74(96)81-59(46-56(5)78(99)100)47-58-24-25-66(90)62(48-58)83-70(92)22-16-15-21-65(89)61(82-71(93)23-19-27-87-73(95)51-68(112-13)77(87)98)20-17-18-26-80-72(94)52-110-45-44-109-43-42-108-41-40-107-39-38-106-37-36-105-35-34-104-33-32-103-31-30-102-29-28-101-12/h24-25,48,53-56,59-61,64,67-68,90H,14-23,26-47,49-52H2,1-13H3,(H,80,94)(H,81,96)(H,82,93)(H,83,92)(H,99,100)/t55-,56?,59+,60-,61-,64+,67+,68?/m0/s1
• InChIKey: AAZSZXMNORXYKN-KZCCATOYSA-N
• XLogP: 6.65
• TPSA: 400.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 67
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1640.08
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid?

The IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid (CID 157058200) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid.

What is the SMILES notation for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid?

The canonical SMILES for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid is CC[C@H](C)[C@H](CC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCCCC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCN3C(=O)CC(SC)C3=O)c2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid?

The InChIKey is AAZSZXMNORXYKN-KZCCATOYSA-N. The full InChI is InChI=1S/C79H130N8O24S2/c1-14-55(4)60(49-69(91)79(7,8)85(9)10)76(97)86(11)64(54(2)3)50-67(111-57(6)88)75-84-63(53-113-75)74(96)81-59(46-56(5)78(99)100)47-58-24-25-66(90)62(48-58)83-70(92)22-16-15-21-65(89)61(82-71(93)23-19-27-87-73(95)51-68(112-13)77(87)98)20-17-18-26-80-72(94)52-110-45-44-109-43-42-108-41-40-107-39-38-106-37-36-105-35-34-104-33-32-103-31-30-102-29-28-101-12/h24-25,48,53-56,59-61,64,67-68,90H,14-23,26-47,49-52H2,1-13H3,(H,80,94)(H,81,96)(H,82,93)(H,83,92)(H,99,100)/t55-,56?,59+,60-,61-,64+,67+,68?/m0/s1.

What are the key properties of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid?

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid has a molecular weight of 1640.08 g/mol, XLogP of 6.65, 67 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-hydroxy-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 157058200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).