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

C32H47N3O7S — CID 162451814

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

methyl (2S,4S)-4-[[2-[(1R,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 162451814) has the molecular formula C32H47N3O7S and a molecular weight of 617.81 g/mol. Its IUPAC name is methyl (2S,4S)-4-[[2-[(1R,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

• Compound Name: methyl (2S,4S)-4-[[2-[(1R,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 162451814
• Molecular Formula: C32H47N3O7S
• Molecular Weight: 617.81 g/mol
• Exact Mass: 617.31
• IUPAC Name: methyl (2S,4S)-4-[[2-[(1R,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• SMILES: COC(=O)[C@@H](C)C[C@@H](Cc1ccccc1)NC(=O)c1nc([C@@H](C[C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)OC(C)=O)sc1C
• InChI: InChI=1S/C32H47N3O7S/c1-19(2)25(35(9)31(39)42-32(6,7)8)18-26(41-22(5)36)29-34-27(21(4)43-29)28(37)33-24(16-20(3)30(38)40-10)17-23-14-12-11-13-15-23/h11-15,19-20,24-26H,16-18H2,1-10H3,(H,33,37)/t20-,24-,25-,26+/m0/s1
• InChIKey: DOBKTQWJFUFULA-PCWWUVHHSA-N
• XLogP: 5.88
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.81
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S,4S)-4-[[2-[(1R,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 162451814) is methyl (2S,4S)-4-[[2-[(1R,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

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

The canonical SMILES for methyl (2S,4S)-4-[[2-[(1R,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is COC(=O)[C@@H](C)C[C@@H](Cc1ccccc1)NC(=O)c1nc([C@@H](C[C@@H](C(C)C)N(C)C(=O)OC(C)(C)C)OC(C)=O)sc1C.

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

The InChIKey is DOBKTQWJFUFULA-PCWWUVHHSA-N. The full InChI is InChI=1S/C32H47N3O7S/c1-19(2)25(35(9)31(39)42-32(6,7)8)18-26(41-22(5)36)29-34-27(21(4)43-29)28(37)33-24(16-20(3)30(38)40-10)17-23-14-12-11-13-15-23/h11-15,19-20,24-26H,16-18H2,1-10H3,(H,33,37)/t20-,24-,25-,26+/m0/s1.

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

methyl (2S,4S)-4-[[2-[(1R,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 617.81 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S)-4-[[2-[(1R,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 162451814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).