2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate

C63H108N6O12S2 — CID 159466692

About 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate

2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 159466692) has the molecular formula C63H108N6O12S2 and a molecular weight of 1205.72 g/mol. Its IUPAC name is 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 159466692
• Molecular Formula: C63H108N6O12S2
• Molecular Weight: 1205.72 g/mol
• Exact Mass: 1204.75
• IUPAC Name: 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate
• SMILES: C.C.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)C1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](C)c1nc(C(=O)O)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)C1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C
• InChI: InChI=1S/C31H51N3O6S.C30H49N3O6S.2CH4/c1-9-13-28(36)40-19-34(26(20(3)4)16-22(6)29-32-24(18-41-29)31(38)39-8)30(37)23(21(5)10-2)17-27(35)25-14-11-12-15-33(25)7;1-8-12-27(35)39-18-33(25(19(3)4)15-21(6)28-31-23(17-40-28)30(37)38)29(36)22(20(5)9-2)16-26(34)24-13-10-11-14-32(24)7;;/h18,20-23,25-26H,9-17,19H2,1-8H3;17,19-22,24-25H,8-16,18H2,1-7H3,(H,37,38);2*1H4/t21-,22+,23-,25?,26+;20-,21+,22-,24?,25+;;/m00../s1
• InChIKey: LVGRXIRZLRRTOR-JFOHIWCRSA-N
• XLogP: 12.55
• TPSA: 223.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.72
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate (CID 159466692) is 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate is C.C.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)C1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](C)c1nc(C(=O)O)cs1)C(C)C.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)C1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](C)c1nc(C(=O)OC)cs1)C(C)C.

What is the InChIKey of 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is LVGRXIRZLRRTOR-JFOHIWCRSA-N. The full InChI is InChI=1S/C31H51N3O6S.C30H49N3O6S.2CH4/c1-9-13-28(36)40-19-34(26(20(3)4)16-22(6)29-32-24(18-41-29)31(38)39-8)30(37)23(21(5)10-2)17-27(35)25-14-11-12-15-33(25)7;1-8-12-27(35)39-18-33(25(19(3)4)15-21(6)28-31-23(17-40-28)30(37)38)29(36)22(20(5)9-2)16-26(34)24-13-10-11-14-32(24)7;;/h18,20-23,25-26H,9-17,19H2,1-8H3;17,19-22,24-25H,8-16,18H2,1-7H3,(H,37,38);2*1H4/t21-,22+,23-,25?,26+;20-,21+,22-,24?,25+;;/m00../s1.

What are the key properties of 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate?

2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 1205.72 g/mol, XLogP of 12.55, 32 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylic acid;methane;methyl 2-[(2R,4R)-4-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-5-methylhexan-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 159466692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).