methyl (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-4,5-dihydro-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-phenylpentanoate

C31H49N3O7S — CID 134494180

About methyl (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-4,5-dihydro-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-phenylpentanoate

methyl (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-4,5-dihydro-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 134494180) has the molecular formula C31H49N3O7S and a molecular weight of 607.81 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-4,5-dihydro-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-4,5-dihydro-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 134494180
• Molecular Formula: C31H49N3O7S
• Molecular Weight: 607.81 g/mol
• Exact Mass: 607.33
• IUPAC Name: methyl (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-4,5-dihydro-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-phenylpentanoate
• SMILES: COC(=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(C)=O)=N1
• InChI: InChI=1S/C31H49N3O7S/c1-19(2)25(34(8)30(38)41-31(5,6)7)17-26(40-21(4)35)28-33-24(18-42-28)27(36)32-23(15-20(3)29(37)39-9)16-22-13-11-10-12-14-22/h10-14,19-20,23-27,32,36H,15-18H2,1-9H3/t20-,23+,24?,25+,26+,27?/m0/s1
• InChIKey: AGZZZVNKUDXAMU-BWEFNSIZSA-N
• XLogP: 4.43
• TPSA: 126.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.81
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-4,5-dihydro-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-phenylpentanoate?

The IUPAC name of methyl (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-4,5-dihydro-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-phenylpentanoate (CID 134494180) is methyl (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-4,5-dihydro-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-phenylpentanoate.

What is the SMILES notation for methyl (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-4,5-dihydro-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-phenylpentanoate?

The canonical SMILES for methyl (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-4,5-dihydro-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-phenylpentanoate is COC(=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(C)=O)=N1.

What is the InChIKey of methyl (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-4,5-dihydro-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-phenylpentanoate?

The InChIKey is AGZZZVNKUDXAMU-BWEFNSIZSA-N. The full InChI is InChI=1S/C31H49N3O7S/c1-19(2)25(34(8)30(38)41-31(5,6)7)17-26(40-21(4)35)28-33-24(18-42-28)27(36)32-23(15-20(3)29(37)39-9)16-22-13-11-10-12-14-22/h10-14,19-20,23-27,32,36H,15-18H2,1-9H3/t20-,23+,24?,25+,26+,27?/m0/s1.

What are the key properties of methyl (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-4,5-dihydro-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-phenylpentanoate?

methyl (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-4,5-dihydro-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 607.81 g/mol, XLogP of 4.43, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-[[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-4,5-dihydro-1,3-thiazol-4-yl]-hydroxymethyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 134494180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).