2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;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

C62H100N6O14S2 — CID 158451914

About 2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;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-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;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 158451914) has the molecular formula C62H100N6O14S2 and a molecular weight of 1217.64 g/mol. Its IUPAC name is 2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;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-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;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: 158451914
• Molecular Formula: C62H100N6O14S2
• Molecular Weight: 1217.64 g/mol
• Exact Mass: 1216.67
• IUPAC Name: 2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;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: 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.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)C1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C31H49N3O8S.C31H51N3O6S/c1-8-12-28(37)41-18-34(30(38)22(20(5)9-2)15-26(36)24-13-10-11-14-33(24)7)25(19(3)4)16-27(42-21(6)35)29-32-23(17-43-29)31(39)40;1-9-13-28(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/h17,19-20,22,24-25,27H,8-16,18H2,1-7H3,(H,39,40);18,20-23,25-26H,9-17,19H2,1-8H3/t20-,22-,24?,25+,27+;21-,22+,23-,25?,26+/m00/s1
• InChIKey: HECGNWQOTQEPFL-RJBOXBESSA-N
• XLogP: 10.78
• TPSA: 249.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.64
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;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-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;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 158451914) is 2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;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-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;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-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;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 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.CCCC(=O)OCN(C(=O)[C@@H](CC(=O)C1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C.

What is the InChIKey of 2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;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 HECGNWQOTQEPFL-RJBOXBESSA-N. The full InChI is InChI=1S/C31H49N3O8S.C31H51N3O6S/c1-8-12-28(37)41-18-34(30(38)22(20(5)9-2)15-26(36)24-13-10-11-14-33(24)7)25(19(3)4)16-27(42-21(6)35)29-32-23(17-43-29)31(39)40;1-9-13-28(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/h17,19-20,22,24-25,27H,8-16,18H2,1-7H3,(H,39,40);18,20-23,25-26H,9-17,19H2,1-8H3/t20-,22-,24?,25+,27+;21-,22+,23-,25?,26+/m00/s1.

What are the key properties of 2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;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-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;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 1217.64 g/mol, XLogP of 10.78, 33 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;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 158451914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).