2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid;(2S,4R)-6-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazol-4-yl]-4-benzyl-2-methyl-6-oxohexanoic acid;N,N-diethylethanamine;(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate

C118H186F5N13O22S3 — CID 162146994

About 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid;(2S,4R)-6-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazol-4-yl]-4-benzyl-2-methyl-6-oxohexanoic acid;N,N-diethylethanamine;(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate

2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid;(2S,4R)-6-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazol-4-yl]-4-benzyl-2-methyl-6-oxohexanoic acid;N,N-diethylethanamine;(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 162146994) has the molecular formula C118H186F5N13O22S3 and a molecular weight of 2330.05 g/mol. Its IUPAC name is 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid;(2S,4R)-6-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazol-4-yl]-4-benzyl-2-methyl-6-oxohexanoic acid;N,N-diethylethanamine;(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid;(2S,4R)-6-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazol-4-yl]-4-benzyl-2-methyl-6-oxohexanoic acid;N,N-diethylethanamine;(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 162146994
• Molecular Formula: C118H186F5N13O22S3
• Molecular Weight: 2330.05 g/mol
• Exact Mass: 2328.29
• IUPAC Name: 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid;(2S,4R)-6-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazol-4-yl]-4-benzyl-2-methyl-6-oxohexanoic acid;N,N-diethylethanamine;(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate
• SMILES: CCCCCOCN(C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)C[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.CCCCCOCN(C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C.CCCCCOCN(C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cs1)C(C)C.CCN(CC)CC
• InChI: InChI=1S/C44H68N4O8S.C37H51F5N4O7S.C31H52N4O7S.C6H15N/c1-9-11-17-22-55-28-48(43(52)40(30(5)10-2)46-41(51)36-20-15-16-21-47(36)8)37(29(3)4)26-39(56-32(7)49)42-45-35(27-57-42)38(50)25-34(23-31(6)44(53)54)24-33-18-13-12-14-19-33;1-8-10-13-16-51-19-46(36(49)32(21(5)9-2)44-34(48)24-14-11-12-15-45(24)7)25(20(3)4)17-26(52-22(6)47)35-43-23(18-54-35)37(50)53-33-30(41)28(39)27(38)29(40)31(33)42;1-8-10-13-16-41-19-35(30(38)27(21(5)9-2)33-28(37)24-14-11-12-15-34(24)7)25(20(3)4)17-26(42-22(6)36)29-32-23(18-43-29)31(39)40;1-4-7(5-2)6-3/h12-14,18-19,27,29-31,34,36-37,39-40H,9-11,15-17,20-26,28H2,1-8H3,(H,46,51)(H,53,54);18,20-21,24-26,32H,8-17,19H2,1-7H3,(H,44,48);18,20-21,24-27H,8-17,19H2,1-7H3,(H,33,37)(H,39,40);4-6H2,1-3H3/t30?,31-,34+,36?,37+,39+,40-;21?,24?,25-,26-,32+;21?,24?,25-,26-,27+;/m011./s1
• InChIKey: ZKRNBHUIXLRGBE-WLZOMLDFSA-N
• XLogP: 21.01
• TPSA: 424.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 65
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2330.05
LogP ≤ 5	21.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid;(2S,4R)-6-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazol-4-yl]-4-benzyl-2-methyl-6-oxohexanoic acid;N,N-diethylethanamine;(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid;(2S,4R)-6-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazol-4-yl]-4-benzyl-2-methyl-6-oxohexanoic acid;N,N-diethylethanamine;(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate (CID 162146994) is 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid;(2S,4R)-6-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazol-4-yl]-4-benzyl-2-methyl-6-oxohexanoic acid;N,N-diethylethanamine;(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid;(2S,4R)-6-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazol-4-yl]-4-benzyl-2-methyl-6-oxohexanoic acid;N,N-diethylethanamine;(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid;(2S,4R)-6-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazol-4-yl]-4-benzyl-2-methyl-6-oxohexanoic acid;N,N-diethylethanamine;(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate is CCCCCOCN(C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)C[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.CCCCCOCN(C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C.CCCCCOCN(C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)CC)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cs1)C(C)C.CCN(CC)CC.

What is the InChIKey of 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid;(2S,4R)-6-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazol-4-yl]-4-benzyl-2-methyl-6-oxohexanoic acid;N,N-diethylethanamine;(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate?

The InChIKey is ZKRNBHUIXLRGBE-WLZOMLDFSA-N. The full InChI is InChI=1S/C44H68N4O8S.C37H51F5N4O7S.C31H52N4O7S.C6H15N/c1-9-11-17-22-55-28-48(43(52)40(30(5)10-2)46-41(51)36-20-15-16-21-47(36)8)37(29(3)4)26-39(56-32(7)49)42-45-35(27-57-42)38(50)25-34(23-31(6)44(53)54)24-33-18-13-12-14-19-33;1-8-10-13-16-51-19-46(36(49)32(21(5)9-2)44-34(48)24-14-11-12-15-45(24)7)25(20(3)4)17-26(52-22(6)47)35-43-23(18-54-35)37(50)53-33-30(41)28(39)27(38)29(40)31(33)42;1-8-10-13-16-41-19-35(30(38)27(21(5)9-2)33-28(37)24-14-11-12-15-34(24)7)25(20(3)4)17-26(42-22(6)36)29-32-23(18-43-29)31(39)40;1-4-7(5-2)6-3/h12-14,18-19,27,29-31,34,36-37,39-40H,9-11,15-17,20-26,28H2,1-8H3,(H,46,51)(H,53,54);18,20-21,24-26,32H,8-17,19H2,1-7H3,(H,44,48);18,20-21,24-27H,8-17,19H2,1-7H3,(H,33,37)(H,39,40);4-6H2,1-3H3/t30?,31-,34+,36?,37+,39+,40-;21?,24?,25-,26-,32+;21?,24?,25-,26-,27+;/m011./s1.

What are the key properties of 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid;(2S,4R)-6-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazol-4-yl]-4-benzyl-2-methyl-6-oxohexanoic acid;N,N-diethylethanamine;(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate?

2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid;(2S,4R)-6-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazol-4-yl]-4-benzyl-2-methyl-6-oxohexanoic acid;N,N-diethylethanamine;(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 2330.05 g/mol, XLogP of 21.01, 65 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylic acid;(2S,4R)-6-[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazol-4-yl]-4-benzyl-2-methyl-6-oxohexanoic acid;N,N-diethylethanamine;(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 162146994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).