(2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

C47H76N6O8S — CID 144647451

About (2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

(2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (PubChem CID 144647451) has the molecular formula C47H76N6O8S and a molecular weight of 885.23 g/mol. Its IUPAC name is (2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
• PubChem CID: 144647451
• Molecular Formula: C47H76N6O8S
• Molecular Weight: 885.23 g/mol
• Exact Mass: 884.54
• IUPAC Name: (2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
• SMILES: CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(OC(=O)[C@H](NC)C(C)C)cc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C47H76N6O8S/c1-12-22-53(45(56)41(31(8)14-3)51-43(55)37-17-15-16-23-52(37)11)38(29(4)5)27-39(60-24-13-2)44-50-36(28-62-44)42(54)49-34(25-32(9)46(57)58)26-33-18-20-35(21-19-33)61-47(59)40(48-10)30(6)7/h18-21,28-32,34,37-41,48H,12-17,22-27H2,1-11H3,(H,49,54)(H,51,55)(H,57,58)/t31-,32-,34+,37+,38+,39+,40+,41-/m0/s1
• InChIKey: UIHZRBLSYWPEBK-MJJLOIEPSA-N
• XLogP: 6.88
• TPSA: 179.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.23
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (CID 144647451) is (2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(OC(=O)[C@H](NC)C(C)C)cc2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

The InChIKey is UIHZRBLSYWPEBK-MJJLOIEPSA-N. The full InChI is InChI=1S/C47H76N6O8S/c1-12-22-53(45(56)41(31(8)14-3)51-43(55)37-17-15-16-23-52(37)11)38(29(4)5)27-39(60-24-13-2)44-50-36(28-62-44)42(54)49-34(25-32(9)46(57)58)26-33-18-20-35(21-19-33)61-47(59)40(48-10)30(6)7/h18-21,28-32,34,37-41,48H,12-17,22-27H2,1-11H3,(H,49,54)(H,51,55)(H,57,58)/t31-,32-,34+,37+,38+,39+,40+,41-/m0/s1.

What are the key properties of (2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?

(2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 885.23 g/mol, XLogP of 6.88, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-2-methyl-5-[4-[(2R)-3-methyl-2-(methylamino)butanoyl]oxyphenyl]-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 144647451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).