ethyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-5-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-phenylhexanoate

C41H63N5O7S — CID 156516179

About ethyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-5-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-phenylhexanoate

ethyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-5-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-phenylhexanoate (PubChem CID 156516179) has the molecular formula C41H63N5O7S and a molecular weight of 770.05 g/mol. Its IUPAC name is ethyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-5-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-phenylhexanoate.

Molecular Properties

• Compound Name: ethyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-5-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-phenylhexanoate
• PubChem CID: 156516179
• Molecular Formula: C41H63N5O7S
• Molecular Weight: 770.05 g/mol
• Exact Mass: 769.44
• IUPAC Name: ethyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-5-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-phenylhexanoate
• SMILES: CCOC(=O)[C@@H](C)C[C@H](CCc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](CCC(C)C)NC(=O)[C@H]2CCCN2C)OC(C)=O)n1
• InChI: InChI=1S/C41H63N5O7S/c1-10-52-41(51)28(6)23-31(20-19-30-15-12-11-13-16-30)42-37(48)33-25-54-39(44-33)36(53-29(7)47)24-35(27(4)5)46(9)40(50)32(21-18-26(2)3)43-38(49)34-17-14-22-45(34)8/h11-13,15-16,25-28,31-32,34-36H,10,14,17-24H2,1-9H3,(H,42,48)(H,43,49)/t28-,31-,32-,34+,35+,36+/m0/s1
• InChIKey: MFCJYGIWPUFVTA-NOPKFRNXSA-N
• XLogP: 5.96
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.05
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-5-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-phenylhexanoate?

The IUPAC name of ethyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-5-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-phenylhexanoate (CID 156516179) is ethyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-5-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-phenylhexanoate.

What is the SMILES notation for ethyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-5-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-phenylhexanoate?

The canonical SMILES for ethyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-5-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-phenylhexanoate is CCOC(=O)[C@@H](C)C[C@H](CCc1ccccc1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](CCC(C)C)NC(=O)[C@H]2CCCN2C)OC(C)=O)n1.

What is the InChIKey of ethyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-5-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-phenylhexanoate?

The InChIKey is MFCJYGIWPUFVTA-NOPKFRNXSA-N. The full InChI is InChI=1S/C41H63N5O7S/c1-10-52-41(51)28(6)23-31(20-19-30-15-12-11-13-16-30)42-37(48)33-25-54-39(44-33)36(53-29(7)47)24-35(27(4)5)46(9)40(50)32(21-18-26(2)3)43-38(49)34-17-14-22-45(34)8/h11-13,15-16,25-28,31-32,34-36H,10,14,17-24H2,1-9H3,(H,42,48)(H,43,49)/t28-,31-,32-,34+,35+,36+/m0/s1.

What are the key properties of ethyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-5-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-phenylhexanoate?

ethyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-5-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-phenylhexanoate has a molecular weight of 770.05 g/mol, XLogP of 5.96, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,4S)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-5-methyl-2-[[(2R)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-6-phenylhexanoate is sourced from PubChem (CID 156516179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).