2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propan-2-yloxypentyl]-1,3-thiazole-4-carboxylic acid

C31H52N4O7S — CID 118303453

About 2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propan-2-yloxypentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propan-2-yloxypentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 118303453) has the molecular formula C31H52N4O7S and a molecular weight of 624.85 g/mol. Its IUPAC name is 2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propan-2-yloxypentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propan-2-yloxypentyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 118303453
• Molecular Formula: C31H52N4O7S
• Molecular Weight: 624.85 g/mol
• Exact Mass: 624.36
• IUPAC Name: 2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propan-2-yloxypentyl]-1,3-thiazole-4-carboxylic 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)C)c1nc(C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C31H52N4O7S/c1-9-13-26(36)41-18-35(30(38)27(21(7)10-2)33-28(37)23-14-11-12-15-34(23)8)24(19(3)4)16-25(42-20(5)6)29-32-22(17-43-29)31(39)40/h17,19-21,23-25,27H,9-16,18H2,1-8H3,(H,33,37)(H,39,40)/t21-,23+,24+,25+,27-/m0/s1
• InChIKey: GSUORMLQGXGMOB-MVRIJGFHSA-N
• XLogP: 4.87
• TPSA: 138.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.85
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
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 2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propan-2-yloxypentyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propan-2-yloxypentyl]-1,3-thiazole-4-carboxylic acid (CID 118303453) is 2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propan-2-yloxypentyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propan-2-yloxypentyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propan-2-yloxypentyl]-1,3-thiazole-4-carboxylic 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)C)c1nc(C(=O)O)cs1)C(C)C.

What is the InChIKey of 2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propan-2-yloxypentyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is GSUORMLQGXGMOB-MVRIJGFHSA-N. The full InChI is InChI=1S/C31H52N4O7S/c1-9-13-26(36)41-18-35(30(38)27(21(7)10-2)33-28(37)23-14-11-12-15-34(23)8)24(19(3)4)16-25(42-20(5)6)29-32-22(17-43-29)31(39)40/h17,19-21,23-25,27H,9-16,18H2,1-8H3,(H,33,37)(H,39,40)/t21-,23+,24+,25+,27-/m0/s1.

What are the key properties of 2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propan-2-yloxypentyl]-1,3-thiazole-4-carboxylic acid?

2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propan-2-yloxypentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 624.85 g/mol, XLogP of 4.87, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propan-2-yloxypentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 118303453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).