acetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C103H138Cl2N13O20PS3 — CID 159620799

IUPACacetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(=O)O.CC(C)(C)OC(=O)N1CCC(=CC#N)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(CCN)CC1.CC(C)(C)OC(=O)N1CCC(CCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)CC1.CCOP(C)(=O)CC#N.ClCCl.O=C(NCCC1CCNCC1)c1ccc2c(c1)NC(=O)c1ccccc1S2.O=C(O)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C26H31N3O4S.C21H23N3O2S.C14H9NO3S.C12H24N2O2.C12H18N2O2.C10H17NO3.C5H10NO2P.C2H4O2.CH2Cl2/c1-26(2,3)33-25(32)29-14-11-17(12-15-29)10-13-27-23(30)18-8-9-22-20(16-18)28-24(31)19-6-4-5-7-21(19)34-22;25-20(23-12-9-14-7-10-22-11-8-14)15-5-6-19-17(13-15)24-21(26)16-3-1-2-4-18(16)27-19;16-13-9-3-1-2-4-11(9)19-12-6-5-8(14(17)18)7-10(12)15-13;2*1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-3-8-9(2,7)5-4-6;1-2(3)4;2-1-3/h4-9,16-17H,10-15H2,1-3H3,(H,27,30)(H,28,31);1-6,13-14,22H,7-12H2,(H,23,25)(H,24,26);1-7H,(H,15,16)(H,17,18);10H,4-9,13H2,1-3H3;4H,5-6,8-9H2,1-3H3;4-7H2,1-3H3;3,5H2,1-2H3;1H3,(H,3,4);1H2
InChIKeyACINLLDARDLVTG-UHFFFAOYSA-N
MW2076.39 g/mol
LogP20.80
Rot. Bonds14

About acetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

acetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 159620799) has the molecular formula C103H138Cl2N13O20PS3 and a molecular weight of 2076.39 g/mol. Its IUPAC name is acetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Nameacetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID159620799
Molecular FormulaC103H138Cl2N13O20PS3
Molecular Weight2076.39 g/mol
Exact Mass2073.85
IUPAC Nameacetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(=O)O.CC(C)(C)OC(=O)N1CCC(=CC#N)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(CCN)CC1.CC(C)(C)OC(=O)N1CCC(CCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)CC1.CCOP(C)(=O)CC#N.ClCCl.O=C(NCCC1CCNCC1)c1ccc2c(c1)NC(=O)c1ccccc1S2.O=C(O)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C26H31N3O4S.C21H23N3O2S.C14H9NO3S.C12H24N2O2.C12H18N2O2.C10H17NO3.C5H10NO2P.C2H4O2.CH2Cl2/c1-26(2,3)33-25(32)29-14-11-17(12-15-29)10-13-27-23(30)18-8-9-22-20(16-18)28-24(31)19-6-4-5-7-21(19)34-22;25-20(23-12-9-14-7-10-22-11-8-14)15-5-6-19-17(13-15)24-21(26)16-3-1-2-4-18(16)27-19;16-13-9-3-1-2-4-11(9)19-12-6-5-8(14(17)18)7-10(12)15-13;2*1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-3-8-9(2,7)5-4-6;1-2(3)4;2-1-3/h4-9,16-17H,10-15H2,1-3H3,(H,27,30)(H,28,31);1-6,13-14,22H,7-12H2,(H,23,25)(H,24,26);1-7H,(H,15,16)(H,17,18);10H,4-9,13H2,1-3H3;4H,5-6,8-9H2,1-3H3;4-7H2,1-3H3;3,5H2,1-2H3;1H3,(H,3,4);1H2
InChIKeyACINLLDARDLVTG-UHFFFAOYSA-N
XLogP20.80
TPSA467.26 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002076.39
LogP ≤ 520.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze acetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of acetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 159620799) is acetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for acetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for acetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is CC(=O)O.CC(C)(C)OC(=O)N1CCC(=CC#N)CC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(CCN)CC1.CC(C)(C)OC(=O)N1CCC(CCNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)CC1.CCOP(C)(=O)CC#N.ClCCl.O=C(NCCC1CCNCC1)c1ccc2c(c1)NC(=O)c1ccccc1S2.O=C(O)c1ccc2c(c1)NC(=O)c1ccccc1S2.
What is the InChIKey of acetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is ACINLLDARDLVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S.C21H23N3O2S.C14H9NO3S.C12H24N2O2.C12H18N2O2.C10H17NO3.C5H10NO2P.C2H4O2.CH2Cl2/c1-26(2,3)33-25(32)29-14-11-17(12-15-29)10-13-27-23(30)18-8-9-22-20(16-18)28-24(31)19-6-4-5-7-21(19)34-22;25-20(23-12-9-14-7-10-22-11-8-14)15-5-6-19-17(13-15)24-21(26)16-3-1-2-4-18(16)27-19;16-13-9-3-1-2-4-11(9)19-12-6-5-8(14(17)18)7-10(12)15-13;2*1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-3-8-9(2,7)5-4-6;1-2(3)4;2-1-3/h4-9,16-17H,10-15H2,1-3H3,(H,27,30)(H,28,31);1-6,13-14,22H,7-12H2,(H,23,25)(H,24,26);1-7H,(H,15,16)(H,17,18);10H,4-9,13H2,1-3H3;4H,5-6,8-9H2,1-3H3;4-7H2,1-3H3;3,5H2,1-2H3;1H3,(H,3,4);1H2.
What are the key properties of acetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
acetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 2076.39 g/mol, XLogP of 20.80, 14 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-(cyanomethylidene)piperidine-1-carboxylate;tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;dichloromethane;2-[ethoxy(methyl)phosphoryl]acetonitrile;6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylic acid;6-oxo-N-(2-piperidin-4-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 159620799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).