(2S,3R)-3-[(1-carbamoylpiperidin-4-yl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[(1-carbamoylpiperidin-4-yl)methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-2-oxo-4-phenylmethoxycarbonyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carbonyl]piperazine-1-carboxylate;isocyanato(trimethyl)silane;2,2,2-trifluoroacetaldehyde

C128H189F6N19O31Si — CID 158217844

About (2S,3R)-3-[(1-carbamoylpiperidin-4-yl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[(1-carbamoylpiperidin-4-yl)methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-2-oxo-4-phenylmethoxycarbonyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carbonyl]piperazine-1-carboxylate;isocyanato(trimethyl)silane;2,2,2-trifluoroacetaldehyde

(2S,3R)-3-[(1-carbamoylpiperidin-4-yl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[(1-carbamoylpiperidin-4-yl)methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-2-oxo-4-phenylmethoxycarbonyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carbonyl]piperazine-1-carboxylate;isocyanato(trimethyl)silane;2,2,2-trifluoroacetaldehyde (PubChem CID 158217844) has the molecular formula C128H189F6N19O31Si and a molecular weight of 2632.10 g/mol. Its IUPAC name is (2S,3R)-3-[(1-carbamoylpiperidin-4-yl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[(1-carbamoylpiperidin-4-yl)methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-2-oxo-4-phenylmethoxycarbonyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carbonyl]piperazine-1-carboxylate;isocyanato(trimethyl)silane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (2S,3R)-3-[(1-carbamoylpiperidin-4-yl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[(1-carbamoylpiperidin-4-yl)methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-2-oxo-4-phenylmethoxycarbonyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carbonyl]piperazine-1-carboxylate;isocyanato(trimethyl)silane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158217844
• Molecular Formula: C128H189F6N19O31Si
• Molecular Weight: 2632.10 g/mol
• Exact Mass: 2630.35
• IUPAC Name: (2S,3R)-3-[(1-carbamoylpiperidin-4-yl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[(1-carbamoylpiperidin-4-yl)methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-2-oxo-4-phenylmethoxycarbonyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carbonyl]piperazine-1-carboxylate;isocyanato(trimethyl)silane;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCN(C(=O)C(F)(F)F)CC3)[C@H]2C(=O)OCc2ccccc2)CC1)C(C)C.CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCN(C(=O)OC(C)(C)C)CC3)[C@H]2C(=O)OCc2ccccc2)CC1)C(C)C.CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCN(C(N)=O)CC3)[C@H]2C(=O)O)CC1)C(C)C.CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCN(C(N)=O)CC3)[C@H]2C(=O)OCc2ccccc2)CC1)C(C)C.C[Si](C)(C)N=C=O.O=CC(F)(F)F
• InChI: InChI=1S/C35H52N4O8.C32H43F3N4O7.C31H45N5O7.C24H39N5O7.C4H9NOSi.C2HF3O/c1-23(2)29(24(3)4)46-33(43)38-19-17-36(18-20-38)32(42)39-28(31(41)45-22-26-11-9-8-10-12-26)27(30(39)40)21-25-13-15-37(16-14-25)34(44)47-35(5,6)7;1-20(2)26(21(3)4)46-31(44)38-16-14-37(15-17-38)30(43)39-25(28(41)45-19-23-8-6-5-7-9-23)24(27(39)40)18-22-10-12-36(13-11-22)29(42)32(33,34)35;1-20(2)26(21(3)4)43-31(41)35-16-14-34(15-17-35)30(40)36-25(28(38)42-19-23-8-6-5-7-9-23)24(27(36)37)18-22-10-12-33(13-11-22)29(32)39;1-14(2)19(15(3)4)36-24(35)28-11-9-27(10-12-28)23(34)29-18(21(31)32)17(20(29)30)13-16-5-7-26(8-6-16)22(25)33;1-7(2,3)5-4-6;3-2(4,5)1-6/h8-12,23-25,27-29H,13-22H2,1-7H3;5-9,20-22,24-26H,10-19H2,1-4H3;5-9,20-22,24-26H,10-19H2,1-4H3,(H2,32,39);14-19H,5-13H2,1-4H3,(H2,25,33)(H,31,32);1-3H3;1H/t27-,28+;2*24-,25+;17-,18+;;/m1111../s1
• InChIKey: GCWMQECRTXKDJF-FOHDSIBISA-N
• XLogP: 16.28
• TPSA: 585.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2632.10
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(1-carbamoylpiperidin-4-yl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[(1-carbamoylpiperidin-4-yl)methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-2-oxo-4-phenylmethoxycarbonyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carbonyl]piperazine-1-carboxylate;isocyanato(trimethyl)silane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (2S,3R)-3-[(1-carbamoylpiperidin-4-yl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[(1-carbamoylpiperidin-4-yl)methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-2-oxo-4-phenylmethoxycarbonyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carbonyl]piperazine-1-carboxylate;isocyanato(trimethyl)silane;2,2,2-trifluoroacetaldehyde (CID 158217844) is (2S,3R)-3-[(1-carbamoylpiperidin-4-yl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[(1-carbamoylpiperidin-4-yl)methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-2-oxo-4-phenylmethoxycarbonyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carbonyl]piperazine-1-carboxylate;isocyanato(trimethyl)silane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (2S,3R)-3-[(1-carbamoylpiperidin-4-yl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[(1-carbamoylpiperidin-4-yl)methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-2-oxo-4-phenylmethoxycarbonyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carbonyl]piperazine-1-carboxylate;isocyanato(trimethyl)silane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (2S,3R)-3-[(1-carbamoylpiperidin-4-yl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[(1-carbamoylpiperidin-4-yl)methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-2-oxo-4-phenylmethoxycarbonyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carbonyl]piperazine-1-carboxylate;isocyanato(trimethyl)silane;2,2,2-trifluoroacetaldehyde is CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCN(C(=O)C(F)(F)F)CC3)[C@H]2C(=O)OCc2ccccc2)CC1)C(C)C.CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCN(C(=O)OC(C)(C)C)CC3)[C@H]2C(=O)OCc2ccccc2)CC1)C(C)C.CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCN(C(N)=O)CC3)[C@H]2C(=O)O)CC1)C(C)C.CC(C)C(OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CC3CCN(C(N)=O)CC3)[C@H]2C(=O)OCc2ccccc2)CC1)C(C)C.C[Si](C)(C)N=C=O.O=CC(F)(F)F.

What is the InChIKey of (2S,3R)-3-[(1-carbamoylpiperidin-4-yl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[(1-carbamoylpiperidin-4-yl)methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-2-oxo-4-phenylmethoxycarbonyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carbonyl]piperazine-1-carboxylate;isocyanato(trimethyl)silane;2,2,2-trifluoroacetaldehyde?

The InChIKey is GCWMQECRTXKDJF-FOHDSIBISA-N. The full InChI is InChI=1S/C35H52N4O8.C32H43F3N4O7.C31H45N5O7.C24H39N5O7.C4H9NOSi.C2HF3O/c1-23(2)29(24(3)4)46-33(43)38-19-17-36(18-20-38)32(42)39-28(31(41)45-22-26-11-9-8-10-12-26)27(30(39)40)21-25-13-15-37(16-14-25)34(44)47-35(5,6)7;1-20(2)26(21(3)4)46-31(44)38-16-14-37(15-17-38)30(43)39-25(28(41)45-19-23-8-6-5-7-9-23)24(27(39)40)18-22-10-12-36(13-11-22)29(42)32(33,34)35;1-20(2)26(21(3)4)43-31(41)35-16-14-34(15-17-35)30(40)36-25(28(38)42-19-23-8-6-5-7-9-23)24(27(36)37)18-22-10-12-33(13-11-22)29(32)39;1-14(2)19(15(3)4)36-24(35)28-11-9-27(10-12-28)23(34)29-18(21(31)32)17(20(29)30)13-16-5-7-26(8-6-16)22(25)33;1-7(2,3)5-4-6;3-2(4,5)1-6/h8-12,23-25,27-29H,13-22H2,1-7H3;5-9,20-22,24-26H,10-19H2,1-4H3;5-9,20-22,24-26H,10-19H2,1-4H3,(H2,32,39);14-19H,5-13H2,1-4H3,(H2,25,33)(H,31,32);1-3H3;1H/t27-,28+;2*24-,25+;17-,18+;;/m1111../s1.

What are the key properties of (2S,3R)-3-[(1-carbamoylpiperidin-4-yl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[(1-carbamoylpiperidin-4-yl)methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-2-oxo-4-phenylmethoxycarbonyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carbonyl]piperazine-1-carboxylate;isocyanato(trimethyl)silane;2,2,2-trifluoroacetaldehyde?

(2S,3R)-3-[(1-carbamoylpiperidin-4-yl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[(1-carbamoylpiperidin-4-yl)methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-2-oxo-4-phenylmethoxycarbonyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carbonyl]piperazine-1-carboxylate;isocyanato(trimethyl)silane;2,2,2-trifluoroacetaldehyde has a molecular weight of 2632.10 g/mol, XLogP of 16.28, 31 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(1-carbamoylpiperidin-4-yl)methyl]-1-[4-(2,4-dimethylpentan-3-yloxycarbonyl)piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylic acid;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[(1-carbamoylpiperidin-4-yl)methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate;2,4-dimethylpentan-3-yl 4-[(3R,4S)-2-oxo-4-phenylmethoxycarbonyl-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]azetidine-1-carbonyl]piperazine-1-carboxylate;isocyanato(trimethyl)silane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158217844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).