CID 172959571

C140H200ClN25O35S5 — CID 172959571

IUPAC—

SMILESC#CC1CCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC(c2cc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4O)no2)C1.CC(C)(C)OC(=O)N1CCC(c2cc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OCc3ccccc3)no2)C1.CC(C)(C)OC(=O)N1CCC(c2cc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OS(=O)(=O)[O-])no2)C1.CCCC[N+](CCCC)(CCCC)CCCC.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2/C(Cl)=N/O.O=C1N2C[C@H](N1OS(=O)(=O)O)C1(CC1)C[C@H]2c1cc(C2CCNC2)on1.O=C1N2C[C@H](N1OS(=O)(=O)O)C1(CC1)C[C@H]2c1cc(C2CCNC2)on1.S=S

InChIInChI=1S/C27H34N4O5.C20H28N4O8S.C20H28N4O5.C16H18ClN3O3.C16H36N.2C15H20N4O6S.C11H17NO2.S2/c1-26(2,3)35-25(33)29-12-9-19(15-29)22-13-20(28-36-22)21-14-27(10-11-27)23-16-30(21)24(32)31(23)34-17-18-7-5-4-6-8-18;1-19(2,3)30-18(26)22-7-4-12(10-22)15-8-13(21-31-15)14-9-20(5-6-20)16-11-23(14)17(25)24(16)32-33(27,28)29;1-19(2,3)28-18(26)22-7-4-12(10-22)15-8-13(21-29-15)14-9-20(5-6-20)16-11-23(14)17(25)24(16)27;17-14(18-22)12-8-16(6-7-16)13-9-19(12)15(21)20(13)23-10-11-4-2-1-3-5-11;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*20-14-18-8-13(19(14)25-26(21,22)23)15(2-3-15)6-11(18)10-5-12(24-17-10)9-1-4-16-7-9;1-5-9-6-7-12(8-9)10(13)14-11(2,3)4;1-2/h4-8,13,19,21,23H,9-12,14-17H2,1-3H3;8,12,14,16H,4-7,9-11H2,1-3H3,(H,27,28,29);8,12,14,16,27H,4-7,9-11H2,1-3H3;1-5,12-13,22H,6-10H2;5-16H2,1-4H3;2*5,9,11,13,16H,1-4,6-8H2,(H,21,22,23);1,9H,6-8H2,2-4H3;/q;;;;+1;;;;/p-1/b;;;18-14-;;;;;/t19?,21-,23-;2*12?,14-,16-;12-,13-;;2*9?,11-,13-;;/m0000.00../s1

InChIKeyPRYHZRXLRNDOOD-JQRGEWJCSA-M

MW2989.07 g/mol

LogP21.42

Rot. Bonds35

About CID 172959571

CID 172959571 (PubChem CID 172959571) has the molecular formula C140H200ClN25O35S5 and a molecular weight of 2989.07 g/mol.

Molecular Properties

Compound Name	CID 172959571
PubChem CID	172959571
Molecular Formula	C140H200ClN25O35S5
Molecular Weight	2989.07 g/mol
Exact Mass	2986.29
IUPAC Name	—
SMILES	C#CC1CCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC(c2cc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4O)no2)C1.CC(C)(C)OC(=O)N1CCC(c2cc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OCc3ccccc3)no2)C1.CC(C)(C)OC(=O)N1CCC(c2cc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OS(=O)(=O)[O-])no2)C1.CCCC[N+](CCCC)(CCCC)CCCC.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2/C(Cl)=N/O.O=C1N2C[C@H](N1OS(=O)(=O)O)C1(CC1)C[C@H]2c1cc(C2CCNC2)on1.O=C1N2C[C@H](N1OS(=O)(=O)O)C1(CC1)C[C@H]2c1cc(C2CCNC2)on1.S=S
InChI	InChI=1S/C27H34N4O5.C20H28N4O8S.C20H28N4O5.C16H18ClN3O3.C16H36N.2C15H20N4O6S.C11H17NO2.S2/c1-26(2,3)35-25(33)29-12-9-19(15-29)22-13-20(28-36-22)21-14-27(10-11-27)23-16-30(21)24(32)31(23)34-17-18-7-5-4-6-8-18;1-19(2,3)30-18(26)22-7-4-12(10-22)15-8-13(21-31-15)14-9-20(5-6-20)16-11-23(14)17(25)24(16)32-33(27,28)29;1-19(2,3)28-18(26)22-7-4-12(10-22)15-8-13(21-29-15)14-9-20(5-6-20)16-11-23(14)17(25)24(16)27;17-14(18-22)12-8-16(6-7-16)13-9-19(12)15(21)20(13)23-10-11-4-2-1-3-5-11;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;220-14-18-8-13(19(14)25-26(21,22)23)15(2-3-15)6-11(18)10-5-12(24-17-10)9-1-4-16-7-9;1-5-9-6-7-12(8-9)10(13)14-11(2,3)4;1-2/h4-8,13,19,21,23H,9-12,14-17H2,1-3H3;8,12,14,16H,4-7,9-11H2,1-3H3,(H,27,28,29);8,12,14,16,27H,4-7,9-11H2,1-3H3;1-5,12-13,22H,6-10H2;5-16H2,1-4H3;25,9,11,13,16H,1-4,6-8H2,(H,21,22,23);1,9H,6-8H2,2-4H3;/q;;;;+1;;;;/p-1/b;;;18-14-;;;;;/t19?,21-,23-;212?,14-,16-;12-,13-;;29?,11-,13-;;/m0000.00../s1
InChIKey	PRYHZRXLRNDOOD-JQRGEWJCSA-M
XLogP	21.42
TPSA	678.58 Å²
H-Bond Donors	6
H-Bond Acceptors	43
Rotatable Bonds	35
Heavy Atoms	206
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2989.07
LogP ≤ 5	21.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 172959571?

The IUPAC name of CID 172959571 (CID 172959571) is not available.

What is the SMILES notation for CID 172959571?

The canonical SMILES for CID 172959571 is C#CC1CCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC(c2cc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4O)no2)C1.CC(C)(C)OC(=O)N1CCC(c2cc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OCc3ccccc3)no2)C1.CC(C)(C)OC(=O)N1CCC(c2cc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OS(=O)(=O)[O-])no2)C1.CCCC[N+](CCCC)(CCCC)CCCC.O=C1N2C[C@H](N1OCc1ccccc1)C1(CC1)C[C@H]2/C(Cl)=N/O.O=C1N2C[C@H](N1OS(=O)(=O)O)C1(CC1)C[C@H]2c1cc(C2CCNC2)on1.O=C1N2C[C@H](N1OS(=O)(=O)O)C1(CC1)C[C@H]2c1cc(C2CCNC2)on1.S=S.

What is the InChIKey of CID 172959571?

The InChIKey is PRYHZRXLRNDOOD-JQRGEWJCSA-M. The full InChI is InChI=1S/C27H34N4O5.C20H28N4O8S.C20H28N4O5.C16H18ClN3O3.C16H36N.2C15H20N4O6S.C11H17NO2.S2/c1-26(2,3)35-25(33)29-12-9-19(15-29)22-13-20(28-36-22)21-14-27(10-11-27)23-16-30(21)24(32)31(23)34-17-18-7-5-4-6-8-18;1-19(2,3)30-18(26)22-7-4-12(10-22)15-8-13(21-31-15)14-9-20(5-6-20)16-11-23(14)17(25)24(16)32-33(27,28)29;1-19(2,3)28-18(26)22-7-4-12(10-22)15-8-13(21-29-15)14-9-20(5-6-20)16-11-23(14)17(25)24(16)27;17-14(18-22)12-8-16(6-7-16)13-9-19(12)15(21)20(13)23-10-11-4-2-1-3-5-11;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*20-14-18-8-13(19(14)25-26(21,22)23)15(2-3-15)6-11(18)10-5-12(24-17-10)9-1-4-16-7-9;1-5-9-6-7-12(8-9)10(13)14-11(2,3)4;1-2/h4-8,13,19,21,23H,9-12,14-17H2,1-3H3;8,12,14,16H,4-7,9-11H2,1-3H3,(H,27,28,29);8,12,14,16,27H,4-7,9-11H2,1-3H3;1-5,12-13,22H,6-10H2;5-16H2,1-4H3;2*5,9,11,13,16H,1-4,6-8H2,(H,21,22,23);1,9H,6-8H2,2-4H3;/q;;;;+1;;;;/p-1/b;;;18-14-;;;;;/t19?,21-,23-;2*12?,14-,16-;12-,13-;;2*9?,11-,13-;;/m0000.00../s1.

What are the key properties of CID 172959571?

CID 172959571 has a molecular weight of 2989.07 g/mol, XLogP of 21.42, 35 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172959571 is sourced from PubChem (CID 172959571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).