prop-2-enyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate

C36H53N3O7S — CID 130382831

About prop-2-enyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate

prop-2-enyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate (PubChem CID 130382831) has the molecular formula C36H53N3O7S and a molecular weight of 671.90 g/mol. Its IUPAC name is prop-2-enyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate.

Molecular Properties

• Compound Name: prop-2-enyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
• PubChem CID: 130382831
• Molecular Formula: C36H53N3O7S
• Molecular Weight: 671.90 g/mol
• Exact Mass: 671.36
• IUPAC Name: prop-2-enyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
• SMILES: C=CCOC(=O)[C@@H](C)C[C@H](Cc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)OC(C)(C)C)OC(=O)CC(C)C)n1
• InChI: InChI=1S/C36H53N3O7S/c1-11-17-44-34(42)25(6)19-27(20-26-15-13-12-14-16-26)37-32(41)28-22-47-33(38-28)30(45-31(40)18-23(2)3)21-29(24(4)5)39(10)35(43)46-36(7,8)9/h11-16,22-25,27,29-30H,1,17-21H2,2-10H3,(H,37,41)/t25-,27+,29+,30+/m0/s1
• InChIKey: QNKBFYBGRNIQSM-NMARXLBESA-N
• XLogP: 7.15
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.90
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate (CID 130382831) is prop-2-enyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate.

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

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

What is the InChIKey of prop-2-enyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate?

The InChIKey is QNKBFYBGRNIQSM-NMARXLBESA-N. The full InChI is InChI=1S/C36H53N3O7S/c1-11-17-44-34(42)25(6)19-27(20-26-15-13-12-14-16-26)37-32(41)28-22-47-33(38-28)30(45-31(40)18-23(2)3)21-29(24(4)5)39(10)35(43)46-36(7,8)9/h11-16,22-25,27,29-30H,1,17-21H2,2-10H3,(H,37,41)/t25-,27+,29+,30+/m0/s1.

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

prop-2-enyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate has a molecular weight of 671.90 g/mol, XLogP of 7.15, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-1-(3-methylbutanoyloxy)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate is sourced from PubChem (CID 130382831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).