(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-3-[4-(2,5-dioxopyrrol-1-yl)butylamino]phenyl]-2-methylpentanoic acid

C53H74N8O13S — CID 166867005

About (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-3-[4-(2,5-dioxopyrrol-1-yl)butylamino]phenyl]-2-methylpentanoic acid

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-3-[4-(2,5-dioxopyrrol-1-yl)butylamino]phenyl]-2-methylpentanoic acid (PubChem CID 166867005) has the molecular formula C53H74N8O13S and a molecular weight of 1063.28 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-3-[4-(2,5-dioxopyrrol-1-yl)butylamino]phenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-3-[4-(2,5-dioxopyrrol-1-yl)butylamino]phenyl]-2-methylpentanoic acid
• PubChem CID: 166867005
• Molecular Formula: C53H74N8O13S
• Molecular Weight: 1063.28 g/mol
• Exact Mass: 1062.51
• IUPAC Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-3-[4-(2,5-dioxopyrrol-1-yl)butylamino]phenyl]-2-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=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(OC(=O)CCCN3C(=O)C=CC3=O)c(NCCCCN3C(=O)C=CC3=O)c2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C53H74N8O13S/c1-12-32(4)47(57-52(72)53(7,8)58(9)10)50(69)59(11)39(31(2)3)29-41(73-34(6)62)49-56-38(30-75-49)48(68)55-36(26-33(5)51(70)71)27-35-17-18-40(74-46(67)16-15-25-61-44(65)21-22-45(61)66)37(28-35)54-23-13-14-24-60-42(63)19-20-43(60)64/h17-22,28,30-33,36,39,41,47,54H,12-16,23-27,29H2,1-11H3,(H,55,68)(H,57,72)(H,70,71)/t32-,33?,36+,39+,41+,47-/m0/s1
• InChIKey: PXUOIDXUDSHMPE-XVJSYOILSA-N
• XLogP: 4.67
• TPSA: 271.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.28
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-3-[4-(2,5-dioxopyrrol-1-yl)butylamino]phenyl]-2-methylpentanoic acid?

The IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-3-[4-(2,5-dioxopyrrol-1-yl)butylamino]phenyl]-2-methylpentanoic acid (CID 166867005) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-3-[4-(2,5-dioxopyrrol-1-yl)butylamino]phenyl]-2-methylpentanoic acid.

What is the SMILES notation for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-3-[4-(2,5-dioxopyrrol-1-yl)butylamino]phenyl]-2-methylpentanoic acid?

The canonical SMILES for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-3-[4-(2,5-dioxopyrrol-1-yl)butylamino]phenyl]-2-methylpentanoic acid is CC[C@H](C)[C@H](NC(=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(OC(=O)CCCN3C(=O)C=CC3=O)c(NCCCCN3C(=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,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-3-[4-(2,5-dioxopyrrol-1-yl)butylamino]phenyl]-2-methylpentanoic acid?

The InChIKey is PXUOIDXUDSHMPE-XVJSYOILSA-N. The full InChI is InChI=1S/C53H74N8O13S/c1-12-32(4)47(57-52(72)53(7,8)58(9)10)50(69)59(11)39(31(2)3)29-41(73-34(6)62)49-56-38(30-75-49)48(68)55-36(26-33(5)51(70)71)27-35-17-18-40(74-46(67)16-15-25-61-44(65)21-22-45(61)66)37(28-35)54-23-13-14-24-60-42(63)19-20-43(60)64/h17-22,28,30-33,36,39,41,47,54H,12-16,23-27,29H2,1-11H3,(H,55,68)(H,57,72)(H,70,71)/t32-,33?,36+,39+,41+,47-/m0/s1.

What are the key properties of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-3-[4-(2,5-dioxopyrrol-1-yl)butylamino]phenyl]-2-methylpentanoic acid?

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-3-[4-(2,5-dioxopyrrol-1-yl)butylamino]phenyl]-2-methylpentanoic acid has a molecular weight of 1063.28 g/mol, XLogP of 4.67, 30 rotatable bonds, 4 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,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-3-[4-(2,5-dioxopyrrol-1-yl)butylamino]phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 166867005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).