2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

C103H142Br2N22O16S4 — CID 157337583

IUPAC2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(Br)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.CC(Br)C(=O)O.C[C@@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.C[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.NCCO
InChIInChI=1S/2C26H36N6O4S.C24H30BrN5O3S.C22H28N4O2S.C3H5BrO2.C2H7NO/c2*1-17(27-14-16-33)23(34)28-22(19-11-6-3-7-12-19)26(36)32-15-8-13-20(32)24(35)29-25-21(30-31-37-25)18-9-4-2-5-10-18;1-15(25)21(31)26-20(17-11-6-3-7-12-17)24(33)30-14-8-13-18(30)22(32)27-23-19(28-29-34-23)16-9-4-2-5-10-16;1-15(16-9-4-2-5-10-16)22(28)26-14-8-13-18(26)20(27)23-21-19(24-25-29-21)17-11-6-3-7-12-17;1-2(4)3(5)6;3-1-2-4/h2*2,4-5,9-10,17,19-20,22,27,33H,3,6-8,11-16H2,1H3,(H,28,34)(H,29,35);2,4-5,9-10,15,17-18,20H,3,6-8,11-14H2,1H3,(H,26,31)(H,27,32);3,6-7,11-12,15-16,18H,2,4-5,8-10,13-14H2,1H3,(H,23,27);2H,1H3,(H,5,6);4H,1-3H2/t17-,20+,22+;17-,20-,22-;15?,18-,20-;15-,18-;;/m1000../s1
InChIKeyBGAARHWWVBCZCW-BQCPQNBWSA-N
MW2232.48 g/mol
LogP12.47
Rot. Bonds34

About 2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide

2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 157337583) has the molecular formula C103H142Br2N22O16S4 and a molecular weight of 2232.48 g/mol. Its IUPAC name is 2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID157337583
Molecular FormulaC103H142Br2N22O16S4
Molecular Weight2232.48 g/mol
Exact Mass2228.82
IUPAC Name2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESCC(Br)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.CC(Br)C(=O)O.C[C@@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.C[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.NCCO
InChIInChI=1S/2C26H36N6O4S.C24H30BrN5O3S.C22H28N4O2S.C3H5BrO2.C2H7NO/c2*1-17(27-14-16-33)23(34)28-22(19-11-6-3-7-12-19)26(36)32-15-8-13-20(32)24(35)29-25-21(30-31-37-25)18-9-4-2-5-10-18;1-15(25)21(31)26-20(17-11-6-3-7-12-17)24(33)30-14-8-13-18(30)22(32)27-23-19(28-29-34-23)16-9-4-2-5-10-16;1-15(16-9-4-2-5-10-16)22(28)26-14-8-13-18(26)20(27)23-21-19(24-25-29-21)17-11-6-3-7-12-17;1-2(4)3(5)6;3-1-2-4/h2*2,4-5,9-10,17,19-20,22,27,33H,3,6-8,11-16H2,1H3,(H,28,34)(H,29,35);2,4-5,9-10,15,17-18,20H,3,6-8,11-14H2,1H3,(H,26,31)(H,27,32);3,6-7,11-12,15-16,18H,2,4-5,8-10,13-14H2,1H3,(H,23,27);2H,1H3,(H,5,6);4H,1-3H2/t17-,20+,22+;17-,20-,22-;15?,18-,20-;15-,18-;;/m1000../s1
InChIKeyBGAARHWWVBCZCW-BQCPQNBWSA-N
XLogP12.47
TPSA536.13 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds34
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002232.48
LogP ≤ 512.47
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 157337583) is 2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is CC(Br)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.CC(Br)C(=O)O.C[C@@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.C[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.C[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1.NCCO.
What is the InChIKey of 2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is BGAARHWWVBCZCW-BQCPQNBWSA-N. The full InChI is InChI=1S/2C26H36N6O4S.C24H30BrN5O3S.C22H28N4O2S.C3H5BrO2.C2H7NO/c2*1-17(27-14-16-33)23(34)28-22(19-11-6-3-7-12-19)26(36)32-15-8-13-20(32)24(35)29-25-21(30-31-37-25)18-9-4-2-5-10-18;1-15(25)21(31)26-20(17-11-6-3-7-12-17)24(33)30-14-8-13-18(30)22(32)27-23-19(28-29-34-23)16-9-4-2-5-10-16;1-15(16-9-4-2-5-10-16)22(28)26-14-8-13-18(26)20(27)23-21-19(24-25-29-21)17-11-6-3-7-12-17;1-2(4)3(5)6;3-1-2-4/h2*2,4-5,9-10,17,19-20,22,27,33H,3,6-8,11-16H2,1H3,(H,28,34)(H,29,35);2,4-5,9-10,15,17-18,20H,3,6-8,11-14H2,1H3,(H,26,31)(H,27,32);3,6-7,11-12,15-16,18H,2,4-5,8-10,13-14H2,1H3,(H,23,27);2H,1H3,(H,5,6);4H,1-3H2/t17-,20+,22+;17-,20-,22-;15?,18-,20-;15-,18-;;/m1000../s1.
What are the key properties of 2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide?
2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 2232.48 g/mol, XLogP of 12.47, 34 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;2-bromopropanoic acid;(2S)-1-[(2S)-2-(2-bromopropanoylamino)-2-cyclohexylacetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-(2-hydroxyethylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide;(2S)-1-[(2S)-2-cyclohexylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 157337583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).