(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[1-(2-aminoethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid

C45H72N6O8S — CID 168969260

About (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[1-(2-aminoethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[1-(2-aminoethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid (PubChem CID 168969260) has the molecular formula C45H72N6O8S and a molecular weight of 857.17 g/mol. Its IUPAC name is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[1-(2-aminoethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[1-(2-aminoethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid
• PubChem CID: 168969260
• Molecular Formula: C45H72N6O8S
• Molecular Weight: 857.17 g/mol
• Exact Mass: 856.51
• IUPAC Name: (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[1-(2-aminoethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid
• SMILES: CCCCCCN(C(=O)[C@@H](NC(=O)C1(C)CCCN1CCN)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)CC(C)(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C45H72N6O8S/c1-10-12-13-14-23-51(41(55)38(30(5)11-2)49-42(56)45(9)20-15-22-50(45)24-21-46)36(29(3)4)26-37(59-31(6)52)40-48-35(28-60-40)39(54)47-33(27-44(7,8)43(57)58)25-32-16-18-34(53)19-17-32/h16-19,28-30,33,36-38,53H,10-15,20-27,46H2,1-9H3,(H,47,54)(H,49,56)(H,57,58)/t30-,33-,36+,37+,38-,45?/m0/s1
• InChIKey: OTQWXTHFRXJDOI-HMTYBJKHSA-N
• XLogP: 6.46
• TPSA: 204.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.17
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[1-(2-aminoethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid?

The IUPAC name of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[1-(2-aminoethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid (CID 168969260) is (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[1-(2-aminoethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[1-(2-aminoethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid?

The canonical SMILES for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[1-(2-aminoethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid is CCCCCCN(C(=O)[C@@H](NC(=O)C1(C)CCCN1CCN)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)CC(C)(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[1-(2-aminoethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid?

The InChIKey is OTQWXTHFRXJDOI-HMTYBJKHSA-N. The full InChI is InChI=1S/C45H72N6O8S/c1-10-12-13-14-23-51(41(55)38(30(5)11-2)49-42(56)45(9)20-15-22-50(45)24-21-46)36(29(3)4)26-37(59-31(6)52)40-48-35(28-60-40)39(54)47-33(27-44(7,8)43(57)58)25-32-16-18-34(53)19-17-32/h16-19,28-30,33,36-38,53H,10-15,20-27,46H2,1-9H3,(H,47,54)(H,49,56)(H,57,58)/t30-,33-,36+,37+,38-,45?/m0/s1.

What are the key properties of (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[1-(2-aminoethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid?

(4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[1-(2-aminoethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid has a molecular weight of 857.17 g/mol, XLogP of 6.46, 25 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[1-(2-aminoethyl)-2-methylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-hexylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 168969260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).