benzotriazol-1-yl 2-methoxyethyl carbonate;tris(dichloromanganese);di(imidazol-1-yl)methanone;(2,5-dioxopyrrolidin-1-yl) 3-propoxypropanoate;methane;2-methoxyethanol;3-(2-methoxyethoxy)-N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]propanamide;2-methoxyethyl imidazole-1-carboxylate;2-methoxyethyl N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]carbamate;2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethanamine

C119H198Cl6Mn3N28O21S3 — CID 162269773

About benzotriazol-1-yl 2-methoxyethyl carbonate;tris(dichloromanganese);di(imidazol-1-yl)methanone;(2,5-dioxopyrrolidin-1-yl) 3-propoxypropanoate;methane;2-methoxyethanol;3-(2-methoxyethoxy)-N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]propanamide;2-methoxyethyl imidazole-1-carboxylate;2-methoxyethyl N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]carbamate;2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethanamine

benzotriazol-1-yl 2-methoxyethyl carbonate;tris(dichloromanganese);di(imidazol-1-yl)methanone;(2,5-dioxopyrrolidin-1-yl) 3-propoxypropanoate;methane;2-methoxyethanol;3-(2-methoxyethoxy)-N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]propanamide;2-methoxyethyl imidazole-1-carboxylate;2-methoxyethyl N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]carbamate;2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethanamine (PubChem CID 162269773) has the molecular formula C119H198Cl6Mn3N28O21S3 and a molecular weight of 2830.80 g/mol. Its IUPAC name is benzotriazol-1-yl 2-methoxyethyl carbonate;tris(dichloromanganese);di(imidazol-1-yl)methanone;(2,5-dioxopyrrolidin-1-yl) 3-propoxypropanoate;methane;2-methoxyethanol;3-(2-methoxyethoxy)-N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]propanamide;2-methoxyethyl imidazole-1-carboxylate;2-methoxyethyl N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]carbamate;2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethanamine.

Molecular Properties

• Compound Name: benzotriazol-1-yl 2-methoxyethyl carbonate;tris(dichloromanganese);di(imidazol-1-yl)methanone;(2,5-dioxopyrrolidin-1-yl) 3-propoxypropanoate;methane;2-methoxyethanol;3-(2-methoxyethoxy)-N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]propanamide;2-methoxyethyl imidazole-1-carboxylate;2-methoxyethyl N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]carbamate;2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethanamine
• PubChem CID: 162269773
• Molecular Formula: C119H198Cl6Mn3N28O21S3
• Molecular Weight: 2830.80 g/mol
• Exact Mass: 2826.07
• IUPAC Name: benzotriazol-1-yl 2-methoxyethyl carbonate;tris(dichloromanganese);di(imidazol-1-yl)methanone;(2,5-dioxopyrrolidin-1-yl) 3-propoxypropanoate;methane;2-methoxyethanol;3-(2-methoxyethoxy)-N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]propanamide;2-methoxyethyl imidazole-1-carboxylate;2-methoxyethyl N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]carbamate;2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethanamine
• SMILES: C.C.C.CCCOCCC(=O)ON1C(=O)CCC1=O.COCCO.COCCOC(=O)NCCSc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.COCCOC(=O)On1nnc2ccccc21.COCCOC(=O)n1ccnc1.COCCOCCC(=O)NCCSc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.NCCSc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.O=C(n1ccnc1)n1ccnc1
• InChI: InChI=1S/C29H50N6O3S.C27H46N6O3S.C23H40N6S.C10H11N3O4.C10H15NO5.C7H6N4O.C7H10N2O3.C3H8O2.3CH4.6ClH.3Mn/c1-37-15-16-38-14-10-29(36)32-13-17-39-24-18-22-20-33-27-8-4-2-6-25(27)30-11-12-31-26-7-3-5-9-28(26)34-21-23(19-24)35-22;1-35-13-14-36-27(34)30-12-15-37-22-16-20-18-31-25-8-4-2-6-23(25)28-10-11-29-24-7-3-5-9-26(24)32-19-21(17-22)33-20;24-9-12-30-19-13-17-15-27-22-7-3-1-5-20(22)25-10-11-26-21-6-2-4-8-23(21)28-16-18(14-19)29-17;1-15-6-7-16-10(14)17-13-9-5-3-2-4-8(9)11-12-13;1-2-6-15-7-5-10(14)16-11-8(12)3-4-9(11)13;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-11-4-5-12-7(10)9-3-2-8-6-9;1-5-3-2-4;;;;;;;;;;;;/h18-19,25-28,30-31,33-34H,2-17,20-21H2,1H3,(H,32,36);16-17,23-26,28-29,31-32H,2-15,18-19H2,1H3,(H,30,34);13-14,20-23,25-28H,1-12,15-16,24H2;2-5H,6-7H2,1H3;2-7H2,1H3;1-6H;2-3,6H,4-5H2,1H3;4H,2-3H2,1H3;3*1H4;6*1H;;;/q;;;;;;;;;;;;;;;;;3*+2/p-6/t25-,26-,27-,28-;23-,24-,25-,26-;20-,21-,22-,23-;;;;;;;;;;;;;;;;;/m111................./s1
• InChIKey: IIYZTWMPBIKSQK-BBHOSUAHSA-H
• XLogP: 14.83
• TPSA: 588.07 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 49
• Rotatable Bonds: 35
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2830.80
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 2-methoxyethyl carbonate;tris(dichloromanganese);di(imidazol-1-yl)methanone;(2,5-dioxopyrrolidin-1-yl) 3-propoxypropanoate;methane;2-methoxyethanol;3-(2-methoxyethoxy)-N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]propanamide;2-methoxyethyl imidazole-1-carboxylate;2-methoxyethyl N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]carbamate;2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethanamine?

The IUPAC name of benzotriazol-1-yl 2-methoxyethyl carbonate;tris(dichloromanganese);di(imidazol-1-yl)methanone;(2,5-dioxopyrrolidin-1-yl) 3-propoxypropanoate;methane;2-methoxyethanol;3-(2-methoxyethoxy)-N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]propanamide;2-methoxyethyl imidazole-1-carboxylate;2-methoxyethyl N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]carbamate;2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethanamine (CID 162269773) is benzotriazol-1-yl 2-methoxyethyl carbonate;tris(dichloromanganese);di(imidazol-1-yl)methanone;(2,5-dioxopyrrolidin-1-yl) 3-propoxypropanoate;methane;2-methoxyethanol;3-(2-methoxyethoxy)-N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]propanamide;2-methoxyethyl imidazole-1-carboxylate;2-methoxyethyl N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]carbamate;2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethanamine.

What is the SMILES notation for benzotriazol-1-yl 2-methoxyethyl carbonate;tris(dichloromanganese);di(imidazol-1-yl)methanone;(2,5-dioxopyrrolidin-1-yl) 3-propoxypropanoate;methane;2-methoxyethanol;3-(2-methoxyethoxy)-N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]propanamide;2-methoxyethyl imidazole-1-carboxylate;2-methoxyethyl N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]carbamate;2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethanamine?

The canonical SMILES for benzotriazol-1-yl 2-methoxyethyl carbonate;tris(dichloromanganese);di(imidazol-1-yl)methanone;(2,5-dioxopyrrolidin-1-yl) 3-propoxypropanoate;methane;2-methoxyethanol;3-(2-methoxyethoxy)-N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]propanamide;2-methoxyethyl imidazole-1-carboxylate;2-methoxyethyl N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]carbamate;2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethanamine is C.C.C.CCCOCCC(=O)ON1C(=O)CCC1=O.COCCO.COCCOC(=O)NCCSc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.COCCOC(=O)On1nnc2ccccc21.COCCOC(=O)n1ccnc1.COCCOCCC(=O)NCCSc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.Cl[Mn]Cl.Cl[Mn]Cl.Cl[Mn]Cl.NCCSc1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2.O=C(n1ccnc1)n1ccnc1.

What is the InChIKey of benzotriazol-1-yl 2-methoxyethyl carbonate;tris(dichloromanganese);di(imidazol-1-yl)methanone;(2,5-dioxopyrrolidin-1-yl) 3-propoxypropanoate;methane;2-methoxyethanol;3-(2-methoxyethoxy)-N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]propanamide;2-methoxyethyl imidazole-1-carboxylate;2-methoxyethyl N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]carbamate;2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethanamine?

The InChIKey is IIYZTWMPBIKSQK-BBHOSUAHSA-H. The full InChI is InChI=1S/C29H50N6O3S.C27H46N6O3S.C23H40N6S.C10H11N3O4.C10H15NO5.C7H6N4O.C7H10N2O3.C3H8O2.3CH4.6ClH.3Mn/c1-37-15-16-38-14-10-29(36)32-13-17-39-24-18-22-20-33-27-8-4-2-6-25(27)30-11-12-31-26-7-3-5-9-28(26)34-21-23(19-24)35-22;1-35-13-14-36-27(34)30-12-15-37-22-16-20-18-31-25-8-4-2-6-23(25)28-10-11-29-24-7-3-5-9-26(24)32-19-21(17-22)33-20;24-9-12-30-19-13-17-15-27-22-7-3-1-5-20(22)25-10-11-26-21-6-2-4-8-23(21)28-16-18(14-19)29-17;1-15-6-7-16-10(14)17-13-9-5-3-2-4-8(9)11-12-13;1-2-6-15-7-5-10(14)16-11-8(12)3-4-9(11)13;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-11-4-5-12-7(10)9-3-2-8-6-9;1-5-3-2-4;;;;;;;;;;;;/h18-19,25-28,30-31,33-34H,2-17,20-21H2,1H3,(H,32,36);16-17,23-26,28-29,31-32H,2-15,18-19H2,1H3,(H,30,34);13-14,20-23,25-28H,1-12,15-16,24H2;2-5H,6-7H2,1H3;2-7H2,1H3;1-6H;2-3,6H,4-5H2,1H3;4H,2-3H2,1H3;3*1H4;6*1H;;;/q;;;;;;;;;;;;;;;;;3*+2/p-6/t25-,26-,27-,28-;23-,24-,25-,26-;20-,21-,22-,23-;;;;;;;;;;;;;;;;;/m111................./s1.

What are the key properties of benzotriazol-1-yl 2-methoxyethyl carbonate;tris(dichloromanganese);di(imidazol-1-yl)methanone;(2,5-dioxopyrrolidin-1-yl) 3-propoxypropanoate;methane;2-methoxyethanol;3-(2-methoxyethoxy)-N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]propanamide;2-methoxyethyl imidazole-1-carboxylate;2-methoxyethyl N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]carbamate;2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethanamine?

benzotriazol-1-yl 2-methoxyethyl carbonate;tris(dichloromanganese);di(imidazol-1-yl)methanone;(2,5-dioxopyrrolidin-1-yl) 3-propoxypropanoate;methane;2-methoxyethanol;3-(2-methoxyethoxy)-N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]propanamide;2-methoxyethyl imidazole-1-carboxylate;2-methoxyethyl N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]carbamate;2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethanamine has a molecular weight of 2830.80 g/mol, XLogP of 14.83, 35 rotatable bonds, 16 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for benzotriazol-1-yl 2-methoxyethyl carbonate;tris(dichloromanganese);di(imidazol-1-yl)methanone;(2,5-dioxopyrrolidin-1-yl) 3-propoxypropanoate;methane;2-methoxyethanol;3-(2-methoxyethoxy)-N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]propanamide;2-methoxyethyl imidazole-1-carboxylate;2-methoxyethyl N-[2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethyl]carbamate;2-[[(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(25),22(26),23-trien-24-yl]sulfanyl]ethanamine is sourced from PubChem (CID 162269773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).