(2R,4S)-4-[[2-[(1S,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C43H65N5O9S — CID 102420705

About (2R,4S)-4-[[2-[(1S,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2R,4S)-4-[[2-[(1S,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 102420705) has the molecular formula C43H65N5O9S and a molecular weight of 828.09 g/mol. Its IUPAC name is (2R,4S)-4-[[2-[(1S,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (2R,4S)-4-[[2-[(1S,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 102420705
• Molecular Formula: C43H65N5O9S
• Molecular Weight: 828.09 g/mol
• Exact Mass: 827.45
• IUPAC Name: (2R,4S)-4-[[2-[(1S,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@H](Cc2ccccc2)C[C@@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C43H65N5O9S/c1-10-28(6)38(46-40(52)34-18-14-15-19-47(34)9)42(53)48(25-56-37(50)20-26(2)3)35(27(4)5)23-36(57-30(8)49)41-45-33(24-58-41)39(51)44-32(21-29(7)43(54)55)22-31-16-12-11-13-17-31/h11-13,16-17,24,26-29,32,34-36,38H,10,14-15,18-23,25H2,1-9H3,(H,44,51)(H,46,52)(H,54,55)/t28-,29-,32+,34+,35-,36+,38-/m1/s1
• InChIKey: SAJNCFZAPSBQTQ-OSUSXCJWSA-N
• XLogP: 6.00
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.09
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (2R,4S)-4-[[2-[(1S,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of (2R,4S)-4-[[2-[(1S,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 102420705) is (2R,4S)-4-[[2-[(1S,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

What is the SMILES notation for (2R,4S)-4-[[2-[(1S,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for (2R,4S)-4-[[2-[(1S,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCCN1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@H](OC(C)=O)c1nc(C(=O)N[C@H](Cc2ccccc2)C[C@@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2R,4S)-4-[[2-[(1S,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is SAJNCFZAPSBQTQ-OSUSXCJWSA-N. The full InChI is InChI=1S/C43H65N5O9S/c1-10-28(6)38(46-40(52)34-18-14-15-19-47(34)9)42(53)48(25-56-37(50)20-26(2)3)35(27(4)5)23-36(57-30(8)49)41-45-33(24-58-41)39(51)44-32(21-29(7)43(54)55)22-31-16-12-11-13-17-31/h11-13,16-17,24,26-29,32,34-36,38H,10,14-15,18-23,25H2,1-9H3,(H,44,51)(H,46,52)(H,54,55)/t28-,29-,32+,34+,35-,36+,38-/m1/s1.

What are the key properties of (2R,4S)-4-[[2-[(1S,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

(2R,4S)-4-[[2-[(1S,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 828.09 g/mol, XLogP of 6.00, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-[[2-[(1S,3R)-1-acetyloxy-4-methyl-3-[3-methylbutanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 102420705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).