prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C43H65N5O7S — CID 175981103

About prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 175981103) has the molecular formula C43H65N5O7S and a molecular weight of 796.09 g/mol. Its IUPAC name is prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

• Compound Name: prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 175981103
• Molecular Formula: C43H65N5O7S
• Molecular Weight: 796.09 g/mol
• Exact Mass: 795.46
• IUPAC Name: prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• SMILES: C=CCOC(=O)C(C)CC(Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(=O)CCC)n1
• InChI: InChI=1S/C43H65N5O7S/c1-10-18-37(49)55-36(26-35(28(4)5)48(9)42(52)38(29(6)12-3)46-40(51)34-21-16-17-22-47(34)8)41-45-33(27-56-41)39(50)44-32(25-31-19-14-13-15-20-31)24-30(7)43(53)54-23-11-2/h11,13-15,19-20,27-30,32,34-36,38H,2,10,12,16-18,21-26H2,1,3-9H3,(H,44,50)(H,46,51)/t29-,30?,32?,34+,35+,36+,38-/m0/s1
• InChIKey: MDBYVHWQVXKCQD-STKSODSGSA-N
• XLogP: 6.51
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.09
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The IUPAC name of prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 175981103) is prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

What is the SMILES notation for prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The canonical SMILES for prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is C=CCOC(=O)C(C)CC(Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(=O)CCC)n1.

What is the InChIKey of prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The InChIKey is MDBYVHWQVXKCQD-STKSODSGSA-N. The full InChI is InChI=1S/C43H65N5O7S/c1-10-18-37(49)55-36(26-35(28(4)5)48(9)42(52)38(29(6)12-3)46-40(51)34-21-16-17-22-47(34)8)41-45-33(27-56-41)39(50)44-32(25-31-19-14-13-15-20-31)24-30(7)43(53)54-23-11-2/h11,13-15,19-20,27-30,32,34-36,38H,2,10,12,16-18,21-26H2,1,3-9H3,(H,44,50)(H,46,51)/t29-,30?,32?,34+,35+,36+,38-/m0/s1.

What are the key properties of prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 796.09 g/mol, XLogP of 6.51, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-[[2-[(1R,3R)-1-butanoyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 175981103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).