(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(7S)-11-amino-7-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxoundecanoyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid

C56H84N8O13S — CID 158327328

About (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(7S)-11-amino-7-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxoundecanoyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(7S)-11-amino-7-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxoundecanoyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid (PubChem CID 158327328) has the molecular formula C56H84N8O13S and a molecular weight of 1109.40 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]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(7S)-11-amino-7-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxoundecanoyl]amino]-4-hydroxyphenyl]-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]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(7S)-11-amino-7-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxoundecanoyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid
• PubChem CID: 158327328
• Molecular Formula: C56H84N8O13S
• Molecular Weight: 1109.40 g/mol
• Exact Mass: 1108.59
• IUPAC Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(7S)-11-amino-7-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxoundecanoyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](CC(=O)C(C)(C)N(C)C)C(=O)N[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCCCC(=O)[C@H](CCCCN)NC(=O)CCCN3C(=O)C=CC3=O)c2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C56H84N8O13S/c1-11-34(4)39(30-47(68)56(7,8)63(9)10)52(73)61-41(33(2)3)31-46(77-36(6)65)54-62-43(32-78-54)53(74)58-38(27-35(5)55(75)76)28-37-21-22-45(67)42(29-37)60-48(69)19-13-12-18-44(66)40(17-14-15-25-57)59-49(70)20-16-26-64-50(71)23-24-51(64)72/h21-24,29,32-35,38-41,46,67H,11-20,25-28,30-31,57H2,1-10H3,(H,58,74)(H,59,70)(H,60,69)(H,61,73)(H,75,76)/t34-,35?,38+,39-,40-,41+,46+/m0/s1
• InChIKey: GPOMHJZZNMDILC-CUMSVJKOSA-N
• XLogP: 5.78
• TPSA: 313.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1109.40
LogP ≤ 5	5.78
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,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(7S)-11-amino-7-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxoundecanoyl]amino]-4-hydroxyphenyl]-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]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(7S)-11-amino-7-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxoundecanoyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid (CID 158327328) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(7S)-11-amino-7-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxoundecanoyl]amino]-4-hydroxyphenyl]-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]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(7S)-11-amino-7-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxoundecanoyl]amino]-4-hydroxyphenyl]-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]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(7S)-11-amino-7-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxoundecanoyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid is CC[C@H](C)[C@H](CC(=O)C(C)(C)N(C)C)C(=O)N[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCCCC(=O)[C@H](CCCCN)NC(=O)CCCN3C(=O)C=CC3=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]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(7S)-11-amino-7-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxoundecanoyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The InChIKey is GPOMHJZZNMDILC-CUMSVJKOSA-N. The full InChI is InChI=1S/C56H84N8O13S/c1-11-34(4)39(30-47(68)56(7,8)63(9)10)52(73)61-41(33(2)3)31-46(77-36(6)65)54-62-43(32-78-54)53(74)58-38(27-35(5)55(75)76)28-37-21-22-45(67)42(29-37)60-48(69)19-13-12-18-44(66)40(17-14-15-25-57)59-49(70)20-16-26-64-50(71)23-24-51(64)72/h21-24,29,32-35,38-41,46,67H,11-20,25-28,30-31,57H2,1-10H3,(H,58,74)(H,59,70)(H,60,69)(H,61,73)(H,75,76)/t34-,35?,38+,39-,40-,41+,46+/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]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(7S)-11-amino-7-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxoundecanoyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid?

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(7S)-11-amino-7-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxoundecanoyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid has a molecular weight of 1109.40 g/mol, XLogP of 5.78, 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,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(7S)-11-amino-7-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxoundecanoyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid is sourced from PubChem (CID 158327328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).