methyl (2S,4R)-4-[[2-[(1R)-3-[[(2S,3S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C43H71N5O6S — CID 137426632

About methyl (2S,4R)-4-[[2-[(1R)-3-[[(2S,3S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

methyl (2S,4R)-4-[[2-[(1R)-3-[[(2S,3S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 137426632) has the molecular formula C43H71N5O6S and a molecular weight of 786.14 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R)-3-[[(2S,3S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[2-[(1R)-3-[[(2S,3S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 137426632
• Molecular Formula: C43H71N5O6S
• Molecular Weight: 786.14 g/mol
• Exact Mass: 785.51
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R)-3-[[(2S,3S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• SMILES: CCCO[C@H](CC(C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)cs1
• InChI: InChI=1S/C43H71N5O6S/c1-13-22-48(42(51)37(29(7)15-3)46-40(50)38(47(10)11)30(8)16-4)35(28(5)6)26-36(54-23-14-2)41-45-34(27-55-41)39(49)44-33(24-31(9)43(52)53-12)25-32-20-18-17-19-21-32/h17-21,27-31,33,35-38H,13-16,22-26H2,1-12H3,(H,44,49)(H,46,50)/t29-,30-,31-,33+,35?,36+,37-,38-/m0/s1
• InChIKey: QWWLWGXEQWBJAB-CJXKURROSA-N
• XLogP: 7.31
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.14
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl (2S,4R)-4-[[2-[(1R)-3-[[(2S,3S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 137426632) is methyl (2S,4R)-4-[[2-[(1R)-3-[[(2S,3S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

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

The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R)-3-[[(2S,3S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is CCCO[C@H](CC(C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(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)-4-[[2-[(1R)-3-[[(2S,3S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The InChIKey is QWWLWGXEQWBJAB-CJXKURROSA-N. The full InChI is InChI=1S/C43H71N5O6S/c1-13-22-48(42(51)37(29(7)15-3)46-40(50)38(47(10)11)30(8)16-4)35(28(5)6)26-36(54-23-14-2)41-45-34(27-55-41)39(49)44-33(24-31(9)43(52)53-12)25-32-20-18-17-19-21-32/h17-21,27-31,33,35-38H,13-16,22-26H2,1-12H3,(H,44,49)(H,46,50)/t29-,30-,31-,33+,35?,36+,37-,38-/m0/s1.

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

methyl (2S,4R)-4-[[2-[(1R)-3-[[(2S,3S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 786.14 g/mol, XLogP of 7.31, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-[[2-[(1R)-3-[[(2S,3S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 137426632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).