3-[3-chloro-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;3-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;1,1,1-trifluoropropan-2-yl 1-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C93H129ClF12N12O18S — CID 164969376

About 3-[3-chloro-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;3-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;1,1,1-trifluoropropan-2-yl 1-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

3-[3-chloro-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;3-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;1,1,1-trifluoropropan-2-yl 1-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 164969376) has the molecular formula C93H129ClF12N12O18S and a molecular weight of 1998.62 g/mol. Its IUPAC name is 3-[3-chloro-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;3-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;1,1,1-trifluoropropan-2-yl 1-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: 3-[3-chloro-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;3-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;1,1,1-trifluoropropan-2-yl 1-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 164969376
• Molecular Formula: C93H129ClF12N12O18S
• Molecular Weight: 1998.62 g/mol
• Exact Mass: 1996.88
• IUPAC Name: 3-[3-chloro-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;3-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;1,1,1-trifluoropropan-2-yl 1-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: CC(OC(=O)N1CCC2(CCCN2Cc2cc(Cl)cc(NCCC(=O)O)c2)CC1)C(F)(F)F.Cc1cc(CN2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)cc(NCCC(=O)O)c1.Cc1ccc(CN2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)c(N[C@@H](C)C(=O)O)c1.Cc1ccc(CN2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)c(OCCCC(=O)NS(C)(=O)=O)c1
• InChI: InChI=1S/C25H36F3N3O6S.2C23H32F3N3O4.C22H29ClF3N3O4/c1-18-7-8-20(21(16-18)36-15-4-6-22(32)29-38(3,34)35)17-31-12-5-9-24(31)10-13-30(14-11-24)23(33)37-19(2)25(26,27)28;1-15-5-6-18(19(13-15)27-16(2)20(30)31)14-29-10-4-7-22(29)8-11-28(12-9-22)21(32)33-17(3)23(24,25)26;1-16-12-18(14-19(13-16)27-8-4-20(30)31)15-29-9-3-5-22(29)6-10-28(11-7-22)21(32)33-17(2)23(24,25)26;1-15(22(24,25)26)33-20(32)28-9-5-21(6-10-28)4-2-8-29(21)14-16-11-17(23)13-18(12-16)27-7-3-19(30)31/h7-8,16,19H,4-6,9-15,17H2,1-3H3,(H,29,32);5-6,13,16-17,27H,4,7-12,14H2,1-3H3,(H,30,31);12-14,17,27H,3-11,15H2,1-2H3,(H,30,31);11-13,15,27H,2-10,14H2,1H3,(H,30,31)/t;16-,17?;;/m.0../s1
• InChIKey: CXLGJKGJAXJTNJ-BDSFNCCOSA-N
• XLogP: 17.29
• TPSA: 351.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1998.62
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;3-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;1,1,1-trifluoropropan-2-yl 1-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of 3-[3-chloro-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;3-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;1,1,1-trifluoropropan-2-yl 1-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 164969376) is 3-[3-chloro-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;3-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;1,1,1-trifluoropropan-2-yl 1-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for 3-[3-chloro-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;3-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;1,1,1-trifluoropropan-2-yl 1-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for 3-[3-chloro-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;3-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;1,1,1-trifluoropropan-2-yl 1-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(OC(=O)N1CCC2(CCCN2Cc2cc(Cl)cc(NCCC(=O)O)c2)CC1)C(F)(F)F.Cc1cc(CN2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)cc(NCCC(=O)O)c1.Cc1ccc(CN2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)c(N[C@@H](C)C(=O)O)c1.Cc1ccc(CN2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)c(OCCCC(=O)NS(C)(=O)=O)c1.

What is the InChIKey of 3-[3-chloro-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;3-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;1,1,1-trifluoropropan-2-yl 1-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is CXLGJKGJAXJTNJ-BDSFNCCOSA-N. The full InChI is InChI=1S/C25H36F3N3O6S.2C23H32F3N3O4.C22H29ClF3N3O4/c1-18-7-8-20(21(16-18)36-15-4-6-22(32)29-38(3,34)35)17-31-12-5-9-24(31)10-13-30(14-11-24)23(33)37-19(2)25(26,27)28;1-15-5-6-18(19(13-15)27-16(2)20(30)31)14-29-10-4-7-22(29)8-11-28(12-9-22)21(32)33-17(3)23(24,25)26;1-16-12-18(14-19(13-16)27-8-4-20(30)31)15-29-9-3-5-22(29)6-10-28(11-7-22)21(32)33-17(2)23(24,25)26;1-15(22(24,25)26)33-20(32)28-9-5-21(6-10-28)4-2-8-29(21)14-16-11-17(23)13-18(12-16)27-7-3-19(30)31/h7-8,16,19H,4-6,9-15,17H2,1-3H3,(H,29,32);5-6,13,16-17,27H,4,7-12,14H2,1-3H3,(H,30,31);12-14,17,27H,3-11,15H2,1-2H3,(H,30,31);11-13,15,27H,2-10,14H2,1H3,(H,30,31)/t;16-,17?;;/m.0../s1.

What are the key properties of 3-[3-chloro-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;3-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;1,1,1-trifluoropropan-2-yl 1-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?

3-[3-chloro-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;3-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;1,1,1-trifluoropropan-2-yl 1-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 1998.62 g/mol, XLogP of 17.29, 29 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;(2S)-2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;3-[3-methyl-5-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]anilino]propanoic acid;1,1,1-trifluoropropan-2-yl 1-[[2-[4-(methanesulfonamido)-4-oxobutoxy]-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 164969376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).