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

C47H77N5O8S — CID 118284104

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

methyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate (PubChem CID 118284104) has the molecular formula C47H77N5O8S and a molecular weight of 872.23 g/mol. Its IUPAC name is methyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
• PubChem CID: 118284104
• Molecular Formula: C47H77N5O8S
• Molecular Weight: 872.23 g/mol
• Exact Mass: 871.55
• IUPAC Name: methyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
• SMILES: CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)OC(C)(C)C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)cs1
• InChI: InChI=1S/C47H77N5O8S/c1-15-24-52(44(55)39(31(7)17-3)50-42(54)40(32(8)18-4)51(13)46(57)60-47(10,11)12)37(30(5)6)28-38(59-25-16-2)43-49-36(29-61-43)41(53)48-35(26-33(9)45(56)58-14)27-34-22-20-19-21-23-34/h19-23,29-33,35,37-40H,15-18,24-28H2,1-14H3,(H,48,53)(H,50,54)/t31-,32-,33-,35+,37+,38+,39-,40-/m0/s1
• InChIKey: LYRQYWDGHDPCQD-LZBLPFNXSA-N
• XLogP: 8.62
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.23
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate (CID 118284104) is methyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate.

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

The canonical SMILES for methyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate is CCCO[C@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)OC(C)(C)C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)cs1.

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

The InChIKey is LYRQYWDGHDPCQD-LZBLPFNXSA-N. The full InChI is InChI=1S/C47H77N5O8S/c1-15-24-52(44(55)39(31(7)17-3)50-42(54)40(32(8)18-4)51(13)46(57)60-47(10,11)12)37(30(5)6)28-38(59-25-16-2)43-49-36(29-61-43)41(53)48-35(26-33(9)45(56)58-14)27-34-22-20-19-21-23-34/h19-23,29-33,35,37-40H,15-18,24-28H2,1-14H3,(H,48,53)(H,50,54)/t31-,32-,33-,35+,37+,38+,39-,40-/m0/s1.

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

methyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate has a molecular weight of 872.23 g/mol, XLogP of 8.62, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate is sourced from PubChem (CID 118284104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).