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

C42H63N5O9S — CID 162903947

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

(2R,4R)-4-[[2-[(1S,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 162903947) has the molecular formula C42H63N5O9S and a molecular weight of 814.06 g/mol. Its IUPAC name is (2R,4R)-4-[[2-[(1S,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (2R,4R)-4-[[2-[(1S,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 162903947
• Molecular Formula: C42H63N5O9S
• Molecular Weight: 814.06 g/mol
• Exact Mass: 813.43
• IUPAC Name: (2R,4R)-4-[[2-[(1S,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• SMILES: CCCC(=O)OCN(C(=O)[C@H](NC(=O)[C@H]1CCCCN1C)[C@H](C)CC)[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/C42H63N5O9S/c1-9-16-36(49)55-25-47(41(52)37(27(5)10-2)45-39(51)33-19-14-15-20-46(33)8)34(26(3)4)23-35(56-29(7)48)40-44-32(24-57-40)38(50)43-31(21-28(6)42(53)54)22-30-17-12-11-13-18-30/h11-13,17-18,24,26-28,31,33-35,37H,9-10,14-16,19-23,25H2,1-8H3,(H,43,50)(H,45,51)(H,53,54)/t27-,28-,31-,33-,34-,35+,37-/m1/s1
• InChIKey: SEIXESXDPXDGRK-AAGNISBHSA-N
• XLogP: 5.76
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.06
LogP ≤ 5	5.76
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,4R)-4-[[2-[(1S,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The IUPAC name of (2R,4R)-4-[[2-[(1S,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 162903947) is (2R,4R)-4-[[2-[(1S,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

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

The canonical SMILES for (2R,4R)-4-[[2-[(1S,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CCCC(=O)OCN(C(=O)[C@H](NC(=O)[C@H]1CCCCN1C)[C@H](C)CC)[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,4R)-4-[[2-[(1S,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The InChIKey is SEIXESXDPXDGRK-AAGNISBHSA-N. The full InChI is InChI=1S/C42H63N5O9S/c1-9-16-36(49)55-25-47(41(52)37(27(5)10-2)45-39(51)33-19-14-15-20-46(33)8)34(26(3)4)23-35(56-29(7)48)40-44-32(24-57-40)38(50)43-31(21-28(6)42(53)54)22-30-17-12-11-13-18-30/h11-13,17-18,24,26-28,31,33-35,37H,9-10,14-16,19-23,25H2,1-8H3,(H,43,50)(H,45,51)(H,53,54)/t27-,28-,31-,33-,34-,35+,37-/m1/s1.

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

(2R,4R)-4-[[2-[(1S,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 814.06 g/mol, XLogP of 5.76, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-[[2-[(1S,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2R,3R)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 162903947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).