(4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-6-[[2-(dimethylamino)acetyl]amino]-2-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)butanoylamino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

C56H87N9O13S2 — CID 155088593

About (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-6-[[2-(dimethylamino)acetyl]amino]-2-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)butanoylamino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

(4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-6-[[2-(dimethylamino)acetyl]amino]-2-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)butanoylamino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (PubChem CID 155088593) has the molecular formula C56H87N9O13S2 and a molecular weight of 1158.50 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-6-[[2-(dimethylamino)acetyl]amino]-2-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)butanoylamino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-6-[[2-(dimethylamino)acetyl]amino]-2-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)butanoylamino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• PubChem CID: 155088593
• Molecular Formula: C56H87N9O13S2
• Molecular Weight: 1158.50 g/mol
• Exact Mass: 1157.59
• IUPAC Name: (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-6-[[2-(dimethylamino)acetyl]amino]-2-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)butanoylamino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• SMILES: CC[C@H](C)CC(=O)N(C)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCCNC(=O)[C@H](CCCCNC(=O)CN(C)C)NC(=O)CCCN3C(=O)CC(SC(C)C)C3=O)c2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C56H87N9O13S2/c1-12-35(6)25-50(71)64(11)43(33(2)3)29-45(78-37(8)66)54-62-42(32-79-54)53(74)59-39(26-36(7)56(76)77)27-38-20-21-44(67)41(28-38)61-47(68)18-15-23-58-52(73)40(17-13-14-22-57-49(70)31-63(9)10)60-48(69)19-16-24-65-51(72)30-46(55(65)75)80-34(4)5/h20-21,28,32-36,39-40,43,45-46,67H,12-19,22-27,29-31H2,1-11H3,(H,57,70)(H,58,73)(H,59,74)(H,60,69)(H,61,68)(H,76,77)/t35-,36?,39+,40-,43?,45+,46?/m0/s1
• InChIKey: RUQDWXJAVNITPC-HGSLCZQASA-N
• XLogP: 5.43
• TPSA: 303.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1158.50
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-6-[[2-(dimethylamino)acetyl]amino]-2-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)butanoylamino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The IUPAC name of (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-6-[[2-(dimethylamino)acetyl]amino]-2-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)butanoylamino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (CID 155088593) is (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-6-[[2-(dimethylamino)acetyl]amino]-2-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)butanoylamino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

What is the SMILES notation for (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-6-[[2-(dimethylamino)acetyl]amino]-2-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)butanoylamino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The canonical SMILES for (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-6-[[2-(dimethylamino)acetyl]amino]-2-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)butanoylamino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is CC[C@H](C)CC(=O)N(C)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCCNC(=O)[C@H](CCCCNC(=O)CN(C)C)NC(=O)CCCN3C(=O)CC(SC(C)C)C3=O)c2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-6-[[2-(dimethylamino)acetyl]amino]-2-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)butanoylamino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The InChIKey is RUQDWXJAVNITPC-HGSLCZQASA-N. The full InChI is InChI=1S/C56H87N9O13S2/c1-12-35(6)25-50(71)64(11)43(33(2)3)29-45(78-37(8)66)54-62-42(32-79-54)53(74)59-39(26-36(7)56(76)77)27-38-20-21-44(67)41(28-38)61-47(68)18-15-23-58-52(73)40(17-13-14-22-57-49(70)31-63(9)10)60-48(69)19-16-24-65-51(72)30-46(55(65)75)80-34(4)5/h20-21,28,32-36,39-40,43,45-46,67H,12-19,22-27,29-31H2,1-11H3,(H,57,70)(H,58,73)(H,59,74)(H,60,69)(H,61,68)(H,76,77)/t35-,36?,39+,40-,43?,45+,46?/m0/s1.

What are the key properties of (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-6-[[2-(dimethylamino)acetyl]amino]-2-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)butanoylamino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

(4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-6-[[2-(dimethylamino)acetyl]amino]-2-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)butanoylamino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid has a molecular weight of 1158.50 g/mol, XLogP of 5.43, 36 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-[[(2S)-6-[[2-(dimethylamino)acetyl]amino]-2-[4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)butanoylamino]hexanoyl]amino]butanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is sourced from PubChem (CID 155088593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).