(2S,4R)-2-methyl-5-[4-[2-(methylamino)ethoxy]phenyl]-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

C44H72N6O7S — CID 118283820

About (2S,4R)-2-methyl-5-[4-[2-(methylamino)ethoxy]phenyl]-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-[2-(methylamino)ethoxy]phenyl]-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 118283820) has the molecular formula C44H72N6O7S and a molecular weight of 829.16 g/mol. Its IUPAC name is (2S,4R)-2-methyl-5-[4-[2-(methylamino)ethoxy]phenyl]-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-[2-(methylamino)ethoxy]phenyl]-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: 118283820
• Molecular Formula: C44H72N6O7S
• Molecular Weight: 829.16 g/mol
• Exact Mass: 828.52
• IUPAC Name: (2S,4R)-2-methyl-5-[4-[2-(methylamino)ethoxy]phenyl]-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(OCCNC)cc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C44H72N6O7S/c1-10-21-50(43(53)39(30(6)12-3)48-41(52)36-15-13-14-22-49(36)9)37(29(4)5)27-38(57-23-11-2)42-47-35(28-58-42)40(51)46-33(25-31(7)44(54)55)26-32-16-18-34(19-17-32)56-24-20-45-8/h16-19,28-31,33,36-39,45H,10-15,20-27H2,1-9H3,(H,46,51)(H,48,52)(H,54,55)/t30-,31-,33+,36+,37+,38+,39-/m0/s1
• InChIKey: XIYLYYDYHQCGAS-YUMGACEPSA-N
• XLogP: 6.33
• TPSA: 162.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.16
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-methyl-5-[4-[2-(methylamino)ethoxy]phenyl]-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-[2-(methylamino)ethoxy]phenyl]-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 118283820) is (2S,4R)-2-methyl-5-[4-[2-(methylamino)ethoxy]phenyl]-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-[2-(methylamino)ethoxy]phenyl]-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-[2-(methylamino)ethoxy]phenyl]-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(OCCNC)cc2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,4R)-2-methyl-5-[4-[2-(methylamino)ethoxy]phenyl]-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 XIYLYYDYHQCGAS-YUMGACEPSA-N. The full InChI is InChI=1S/C44H72N6O7S/c1-10-21-50(43(53)39(30(6)12-3)48-41(52)36-15-13-14-22-49(36)9)37(29(4)5)27-38(57-23-11-2)42-47-35(28-58-42)40(51)46-33(25-31(7)44(54)55)26-32-16-18-34(19-17-32)56-24-20-45-8/h16-19,28-31,33,36-39,45H,10-15,20-27H2,1-9H3,(H,46,51)(H,48,52)(H,54,55)/t30-,31-,33+,36+,37+,38+,39-/m0/s1.

What are the key properties of (2S,4R)-2-methyl-5-[4-[2-(methylamino)ethoxy]phenyl]-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-[2-(methylamino)ethoxy]phenyl]-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 829.16 g/mol, XLogP of 6.33, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-2-methyl-5-[4-[2-(methylamino)ethoxy]phenyl]-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 118283820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).