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

C37H57N5O7S — CID 118033863

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

(2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 118033863) has the molecular formula C37H57N5O7S and a molecular weight of 715.96 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
• PubChem CID: 118033863
• Molecular Formula: C37H57N5O7S
• Molecular Weight: 715.96 g/mol
• Exact Mass: 715.40
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-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[C@H](C[C@@H](OCOC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C37H57N5O7S/c1-8-24(4)32(41-34(44)30-16-12-13-17-42(30)6)35(45)39-28(23(2)3)20-31(49-22-48-7)36-40-29(21-50-36)33(43)38-27(18-25(5)37(46)47)19-26-14-10-9-11-15-26/h9-11,14-15,21,23-25,27-28,30-32H,8,12-13,16-20,22H2,1-7H3,(H,38,43)(H,39,45)(H,41,44)(H,46,47)/t24-,25-,27+,28+,30+,31+,32-/m0/s1
• InChIKey: QWHGOFPTWPXSQJ-IJJCDWJKSA-N
• XLogP: 4.80
• TPSA: 159.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.96
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 118033863) is (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-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 (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-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[C@H](C[C@@H](OCOC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.

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

The InChIKey is QWHGOFPTWPXSQJ-IJJCDWJKSA-N. The full InChI is InChI=1S/C37H57N5O7S/c1-8-24(4)32(41-34(44)30-16-12-13-17-42(30)6)35(45)39-28(23(2)3)20-31(49-22-48-7)36-40-29(21-50-36)33(43)38-27(18-25(5)37(46)47)19-26-14-10-9-11-15-26/h9-11,14-15,21,23-25,27-28,30-32H,8,12-13,16-20,22H2,1-7H3,(H,38,43)(H,39,45)(H,41,44)(H,46,47)/t24-,25-,27+,28+,30+,31+,32-/m0/s1.

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

(2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 715.96 g/mol, XLogP of 4.80, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-(methoxymethoxy)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 118033863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).