(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-3-[2-hydroxyethoxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

C38H59N5O9S — CID 130368000

About (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-3-[2-hydroxyethoxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-3-[2-hydroxyethoxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid (PubChem CID 130368000) has the molecular formula C38H59N5O9S and a molecular weight of 761.98 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-3-[2-hydroxyethoxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-3-[2-hydroxyethoxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
• PubChem CID: 130368000
• Molecular Formula: C38H59N5O9S
• Molecular Weight: 761.98 g/mol
• Exact Mass: 761.40
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-3-[2-hydroxyethoxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COCCO)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C38H59N5O9S/c1-7-24(4)33(41-35(48)30-10-8-9-15-42(30)6)37(49)43(22-52-17-16-44)31(23(2)3)20-32(46)36-40-29(21-53-36)34(47)39-27(18-25(5)38(50)51)19-26-11-13-28(45)14-12-26/h11-14,21,23-25,27,30-33,44-46H,7-10,15-20,22H2,1-6H3,(H,39,47)(H,41,48)(H,50,51)/t24?,25-,27+,30+,31+,32+,33-/m0/s1
• InChIKey: CSAPQDKSGGHZKJ-ZQMWHZDPSA-N
• XLogP: 3.56
• TPSA: 201.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.98
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-1-hydroxy-3-[2-hydroxyethoxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-3-[2-hydroxyethoxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid (CID 130368000) is (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-3-[2-hydroxyethoxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-3-[2-hydroxyethoxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-3-[2-hydroxyethoxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid is CCC(C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(COCCO)[C@H](C[C@@H](O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-3-[2-hydroxyethoxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

The InChIKey is CSAPQDKSGGHZKJ-ZQMWHZDPSA-N. The full InChI is InChI=1S/C38H59N5O9S/c1-7-24(4)33(41-35(48)30-10-8-9-15-42(30)6)37(49)43(22-52-17-16-44)31(23(2)3)20-32(46)36-40-29(21-53-36)34(47)39-27(18-25(5)38(50)51)19-26-11-13-28(45)14-12-26/h11-14,21,23-25,27,30-33,44-46H,7-10,15-20,22H2,1-6H3,(H,39,47)(H,41,48)(H,50,51)/t24?,25-,27+,30+,31+,32+,33-/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-3-[2-hydroxyethoxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-3-[2-hydroxyethoxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid has a molecular weight of 761.98 g/mol, XLogP of 3.56, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-hydroxy-3-[2-hydroxyethoxymethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid is sourced from PubChem (CID 130368000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).