(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(prop-2-enoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

C41H61N5O9S — CID 90382145

About (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(prop-2-enoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(prop-2-enoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid (PubChem CID 90382145) has the molecular formula C41H61N5O9S and a molecular weight of 800.03 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(prop-2-enoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(prop-2-enoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
• PubChem CID: 90382145
• Molecular Formula: C41H61N5O9S
• Molecular Weight: 800.03 g/mol
• Exact Mass: 799.42
• IUPAC Name: (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(prop-2-enoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
• SMILES: C=CCOCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)C(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C41H61N5O9S/c1-9-19-54-24-46(40(51)36(26(5)10-2)44-38(50)33-13-11-12-18-45(33)8)34(25(3)4)22-35(55-28(7)47)39-43-32(23-56-39)37(49)42-30(20-27(6)41(52)53)21-29-14-16-31(48)17-15-29/h9,14-17,23,25-27,30,33-36,48H,1,10-13,18-22,24H2,2-8H3,(H,42,49)(H,44,50)(H,52,53)/t26?,27-,30+,33+,34?,35+,36-/m0/s1
• InChIKey: JVLGAISMQSTRPR-CKGGPTLISA-N
• XLogP: 5.32
• TPSA: 187.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.03
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(prop-2-enoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(prop-2-enoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid (CID 90382145) is (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(prop-2-enoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid.

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

The canonical SMILES for (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(prop-2-enoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid is C=CCOCN(C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)CC)C(C[C@@H](OC(C)=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)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(prop-2-enoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

The InChIKey is JVLGAISMQSTRPR-CKGGPTLISA-N. The full InChI is InChI=1S/C41H61N5O9S/c1-9-19-54-24-46(40(51)36(26(5)10-2)44-38(50)33-13-11-12-18-45(33)8)34(25(3)4)22-35(55-28(7)47)39-43-32(23-56-39)37(49)42-30(20-27(6)41(52)53)21-29-14-16-31(48)17-15-29/h9,14-17,23,25-27,30,33-36,48H,1,10-13,18-22,24H2,2-8H3,(H,42,49)(H,44,50)(H,52,53)/t26?,27-,30+,33+,34?,35+,36-/m0/s1.

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

(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(prop-2-enoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid has a molecular weight of 800.03 g/mol, XLogP of 5.32, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-(prop-2-enoxymethyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid is sourced from PubChem (CID 90382145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).