(2S,4R)-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C41H64N4O7S — CID 158630233

About (2S,4R)-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 158630233) has the molecular formula C41H64N4O7S and a molecular weight of 757.05 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 158630233
• Molecular Formula: C41H64N4O7S
• Molecular Weight: 757.05 g/mol
• Exact Mass: 756.45
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CCCO[C@H](C[C@H](C(C)C)N(COCC)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
• InChI: InChI=1S/C41H64N4O7S/c1-8-20-52-37(39-44-34(25-53-39)38(47)43-31(21-29(7)41(49)50)22-30-16-12-11-13-17-30)24-35(27(4)5)45(26-51-10-3)40(48)32(28(6)9-2)23-36(46)33-18-14-15-19-42-33/h11-13,16-17,25,27-29,31-33,35,37,42H,8-10,14-15,18-24,26H2,1-7H3,(H,43,47)(H,49,50)/t28-,29-,31+,32-,33+,35+,37+/m0/s1
• InChIKey: OWGYXKQEMSWXLU-AMHGQTNPSA-N
• XLogP: 7.06
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.05
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 158630233) is (2S,4R)-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CCCO[C@H](C[C@H](C(C)C)N(COCC)C(=O)[C@@H](CC(=O)[C@H]1CCCCN1)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is OWGYXKQEMSWXLU-AMHGQTNPSA-N. The full InChI is InChI=1S/C41H64N4O7S/c1-8-20-52-37(39-44-34(25-53-39)38(47)43-31(21-29(7)41(49)50)22-30-16-12-11-13-17-30)24-35(27(4)5)45(26-51-10-3)40(48)32(28(6)9-2)23-36(46)33-18-14-15-19-42-33/h11-13,16-17,25,27-29,31-33,35,37,42H,8-10,14-15,18-24,26H2,1-7H3,(H,43,47)(H,49,50)/t28-,29-,31+,32-,33+,35+,37+/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 757.05 g/mol, XLogP of 7.06, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[2-oxo-2-[(2R)-piperidin-2-yl]ethyl]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 158630233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).