methyl (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

C42H66N4O7S — CID 157175376

About methyl (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate

methyl (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (PubChem CID 157175376) has the molecular formula C42H66N4O7S and a molecular weight of 771.08 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• PubChem CID: 157175376
• Molecular Formula: C42H66N4O7S
• Molecular Weight: 771.08 g/mol
• Exact Mass: 770.47
• IUPAC Name: methyl (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
• SMILES: CCCN(C(=O)[C@@H](CC(=O)C1CCCCN1C)C(C)CC)[C@H](C[C@@H](OCOC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)cs1)C(C)C
• InChI: InChI=1S/C42H66N4O7S/c1-10-20-46(41(49)33(29(5)11-2)24-37(47)35-19-15-16-21-45(35)7)36(28(3)4)25-38(53-27-51-8)40-44-34(26-54-40)39(48)43-32(22-30(6)42(50)52-9)23-31-17-13-12-14-18-31/h12-14,17-18,26,28-30,32-33,35-36,38H,10-11,15-16,19-25,27H2,1-9H3,(H,43,48)/t29?,30-,32+,33-,35?,36+,38+/m0/s1
• InChIKey: UXASUZNQNLXXRG-MKBWOCAQSA-N
• XLogP: 7.10
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.08
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The IUPAC name of methyl (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate (CID 157175376) is methyl (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate.

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

The canonical SMILES for methyl (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is CCCN(C(=O)[C@@H](CC(=O)C1CCCCN1C)C(C)CC)[C@H](C[C@@H](OCOC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)OC)cs1)C(C)C.

What is the InChIKey of methyl (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate?

The InChIKey is UXASUZNQNLXXRG-MKBWOCAQSA-N. The full InChI is InChI=1S/C42H66N4O7S/c1-10-20-46(41(49)33(29(5)11-2)24-37(47)35-19-15-16-21-45(35)7)36(28(3)4)25-38(53-27-51-8)40-44-34(26-54-40)39(48)43-32(22-30(6)42(50)52-9)23-31-17-13-12-14-18-31/h12-14,17-18,26,28-30,32-33,35-36,38H,10-11,15-16,19-25,27H2,1-9H3,(H,43,48)/t29?,30-,32+,33-,35?,36+,38+/m0/s1.

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

methyl (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate has a molecular weight of 771.08 g/mol, XLogP of 7.10, 23 rotatable bonds, 1 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-(methoxymethoxy)-4-methyl-3-[[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]-propylamino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate is sourced from PubChem (CID 157175376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).