tert-butyl (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-[[6-oxo-7,7-bis(prop-2-ynoylamino)heptanoyl]amino]phenyl]-2-methylpentanoate

C55H79N7O12S — CID 157083871

About tert-butyl (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-[[6-oxo-7,7-bis(prop-2-ynoylamino)heptanoyl]amino]phenyl]-2-methylpentanoate

tert-butyl (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-[[6-oxo-7,7-bis(prop-2-ynoylamino)heptanoyl]amino]phenyl]-2-methylpentanoate (PubChem CID 157083871) has the molecular formula C55H79N7O12S and a molecular weight of 1062.34 g/mol. Its IUPAC name is tert-butyl (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-[[6-oxo-7,7-bis(prop-2-ynoylamino)heptanoyl]amino]phenyl]-2-methylpentanoate.

Molecular Properties

• Compound Name: tert-butyl (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-[[6-oxo-7,7-bis(prop-2-ynoylamino)heptanoyl]amino]phenyl]-2-methylpentanoate
• PubChem CID: 157083871
• Molecular Formula: C55H79N7O12S
• Molecular Weight: 1062.34 g/mol
• Exact Mass: 1061.55
• IUPAC Name: tert-butyl (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-[[6-oxo-7,7-bis(prop-2-ynoylamino)heptanoyl]amino]phenyl]-2-methylpentanoate
• SMILES: C#CC(=O)NC(NC(=O)C#C)C(=O)CCCCC(=O)Nc1cc(C[C@@H](CC(C)C(=O)OC(C)(C)C)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)[C@@H](C)CC)OC(C)=O)n2)ccc1O
• InChI: InChI=1S/C55H79N7O12S/c1-17-33(6)38(29-45(66)55(12,13)61(14)15)52(71)62(16)41(32(4)5)30-44(73-35(8)63)51-58-40(31-75-51)50(70)56-37(26-34(7)53(72)74-54(9,10)11)27-36-24-25-42(64)39(28-36)57-48(69)23-21-20-22-43(65)49(59-46(67)18-2)60-47(68)19-3/h2-3,24-25,28,31-34,37-38,41,44,49,64H,17,20-23,26-27,29-30H2,1,4-16H3,(H,56,70)(H,57,69)(H,59,67)(H,60,68)/t33-,34?,37+,38-,41+,44+/m0/s1
• InChIKey: JUTBHRRAMNOAGK-WDWWXEMSSA-N
• XLogP: 5.89
• TPSA: 259.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.34
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (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-[[6-oxo-7,7-bis(prop-2-ynoylamino)heptanoyl]amino]phenyl]-2-methylpentanoate?

The IUPAC name of tert-butyl (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-[[6-oxo-7,7-bis(prop-2-ynoylamino)heptanoyl]amino]phenyl]-2-methylpentanoate (CID 157083871) is tert-butyl (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-[[6-oxo-7,7-bis(prop-2-ynoylamino)heptanoyl]amino]phenyl]-2-methylpentanoate.

What is the SMILES notation for tert-butyl (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-[[6-oxo-7,7-bis(prop-2-ynoylamino)heptanoyl]amino]phenyl]-2-methylpentanoate?

The canonical SMILES for tert-butyl (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-[[6-oxo-7,7-bis(prop-2-ynoylamino)heptanoyl]amino]phenyl]-2-methylpentanoate is C#CC(=O)NC(NC(=O)C#C)C(=O)CCCCC(=O)Nc1cc(C[C@@H](CC(C)C(=O)OC(C)(C)C)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)[C@@H](C)CC)OC(C)=O)n2)ccc1O.

What is the InChIKey of tert-butyl (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-[[6-oxo-7,7-bis(prop-2-ynoylamino)heptanoyl]amino]phenyl]-2-methylpentanoate?

The InChIKey is JUTBHRRAMNOAGK-WDWWXEMSSA-N. The full InChI is InChI=1S/C55H79N7O12S/c1-17-33(6)38(29-45(66)55(12,13)61(14)15)52(71)62(16)41(32(4)5)30-44(73-35(8)63)51-58-40(31-75-51)50(70)56-37(26-34(7)53(72)74-54(9,10)11)27-36-24-25-42(64)39(28-36)57-48(69)23-21-20-22-43(65)49(59-46(67)18-2)60-47(68)19-3/h2-3,24-25,28,31-34,37-38,41,44,49,64H,17,20-23,26-27,29-30H2,1,4-16H3,(H,56,70)(H,57,69)(H,59,67)(H,60,68)/t33-,34?,37+,38-,41+,44+/m0/s1.

What are the key properties of tert-butyl (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-[[6-oxo-7,7-bis(prop-2-ynoylamino)heptanoyl]amino]phenyl]-2-methylpentanoate?

tert-butyl (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-[[6-oxo-7,7-bis(prop-2-ynoylamino)heptanoyl]amino]phenyl]-2-methylpentanoate has a molecular weight of 1062.34 g/mol, XLogP of 5.89, 29 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (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-[[6-oxo-7,7-bis(prop-2-ynoylamino)heptanoyl]amino]phenyl]-2-methylpentanoate is sourced from PubChem (CID 157083871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).