methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-propylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(hydroxymethyl)-5-phenylpentanoate

C41H63N5O8S — CID 156516140

About methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-propylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(hydroxymethyl)-5-phenylpentanoate

methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-propylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(hydroxymethyl)-5-phenylpentanoate (PubChem CID 156516140) has the molecular formula C41H63N5O8S and a molecular weight of 786.05 g/mol. Its IUPAC name is methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-propylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(hydroxymethyl)-5-phenylpentanoate.

Molecular Properties

• Compound Name: methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-propylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(hydroxymethyl)-5-phenylpentanoate
• PubChem CID: 156516140
• Molecular Formula: C41H63N5O8S
• Molecular Weight: 786.05 g/mol
• Exact Mass: 785.44
• IUPAC Name: methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-propylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(hydroxymethyl)-5-phenylpentanoate
• SMILES: CCCN1CCCC[C@@H]1C(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(CO)C(=O)OC)cs1)C(C)C)[C@@H](C)CC
• InChI: InChI=1S/C41H63N5O8S/c1-9-19-46-20-15-14-18-33(46)38(50)44-36(27(5)10-2)40(51)45(7)34(26(3)4)23-35(54-28(6)48)39-43-32(25-55-39)37(49)42-31(21-29-16-12-11-13-17-29)22-30(24-47)41(52)53-8/h11-13,16-17,25-27,30-31,33-36,47H,9-10,14-15,18-24H2,1-8H3,(H,42,49)(H,44,50)/t27-,30?,31-,33+,34+,35+,36-/m0/s1
• InChIKey: SXOJRIJQJMQNON-BTILWBFBSA-N
• XLogP: 4.93
• TPSA: 167.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.05
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-propylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(hydroxymethyl)-5-phenylpentanoate (CID 156516140) is methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-propylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(hydroxymethyl)-5-phenylpentanoate.

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

The canonical SMILES for methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-propylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(hydroxymethyl)-5-phenylpentanoate is CCCN1CCCC[C@@H]1C(=O)N[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(CO)C(=O)OC)cs1)C(C)C)[C@@H](C)CC.

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

The InChIKey is SXOJRIJQJMQNON-BTILWBFBSA-N. The full InChI is InChI=1S/C41H63N5O8S/c1-9-19-46-20-15-14-18-33(46)38(50)44-36(27(5)10-2)40(51)45(7)34(26(3)4)23-35(54-28(6)48)39-43-32(25-55-39)37(49)42-31(21-29-16-12-11-13-17-29)22-30(24-47)41(52)53-8/h11-13,16-17,25-27,30-31,33-36,47H,9-10,14-15,18-24H2,1-8H3,(H,42,49)(H,44,50)/t27-,30?,31-,33+,34+,35+,36-/m0/s1.

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

methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-propylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(hydroxymethyl)-5-phenylpentanoate has a molecular weight of 786.05 g/mol, XLogP of 4.93, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-propylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-(hydroxymethyl)-5-phenylpentanoate is sourced from PubChem (CID 156516140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).