(4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[3-[2-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C55H83N7O16S — CID 146638694

About (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[3-[2-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[3-[2-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 146638694) has the molecular formula C55H83N7O16S and a molecular weight of 1130.37 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[3-[2-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[3-[2-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 146638694
• Molecular Formula: C55H83N7O16S
• Molecular Weight: 1130.37 g/mol
• Exact Mass: 1129.56
• IUPAC Name: (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[3-[2-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)C(C(C)C)N(C)C(=O)CCOCCOCCNC(=O)C#CC(=O)NCCOCCOCCC(=O)O)C(=O)N(C)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C55H83N7O16S/c1-11-37(6)49(54(71)61(9)43(35(2)3)33-44(78-39(8)63)53-59-42(34-79-53)51(69)58-41(31-38(7)55(72)73)32-40-15-13-12-14-16-40)60-52(70)50(36(4)5)62(10)47(66)19-23-74-27-29-76-25-21-56-45(64)17-18-46(65)57-22-26-77-30-28-75-24-20-48(67)68/h12-16,34-38,41,43-44,49-50H,11,19-33H2,1-10H3,(H,56,64)(H,57,65)(H,58,69)(H,60,70)(H,67,68)(H,72,73)/t37-,38?,41+,43?,44+,49-,50?/m0/s1
• InChIKey: CZQGFCRNZOCKEC-NYGVNVOCSA-N
• XLogP: 3.25
• TPSA: 307.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.37
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[3-[2-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[3-[2-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 146638694) is (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[3-[2-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

What is the SMILES notation for (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[3-[2-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[3-[2-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C(C(C)C)N(C)C(=O)CCOCCOCCNC(=O)C#CC(=O)NCCOCCOCCC(=O)O)C(=O)N(C)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[3-[2-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is CZQGFCRNZOCKEC-NYGVNVOCSA-N. The full InChI is InChI=1S/C55H83N7O16S/c1-11-37(6)49(54(71)61(9)43(35(2)3)33-44(78-39(8)63)53-59-42(34-79-53)51(69)58-41(31-38(7)55(72)73)32-40-15-13-12-14-16-40)60-52(70)50(36(4)5)62(10)47(66)19-23-74-27-29-76-25-21-56-45(64)17-18-46(65)57-22-26-77-30-28-75-24-20-48(67)68/h12-16,34-38,41,43-44,49-50H,11,19-33H2,1-10H3,(H,56,64)(H,57,65)(H,58,69)(H,60,70)(H,67,68)(H,72,73)/t37-,38?,41+,43?,44+,49-,50?/m0/s1.

What are the key properties of (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[3-[2-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

(4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[3-[2-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 1130.37 g/mol, XLogP of 3.25, 38 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(1R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[3-[2-[2-[[4-[2-[2-(2-carboxyethoxy)ethoxy]ethylamino]-4-oxobut-2-ynoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 146638694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).