CID 162115750

C81H121Cl2N15O14 — CID 162115750

IUPAC—
SMILESCC(C)CC(N)C(=O)O.CO.Cl.NC(=NC(=O)OCc1ccccc1)c1ccc(CCC(=O)[C@@H]2CCCN2)cc1.[3H]Cl.[3H]NC(CC(C)C)C(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)N[3H])cc1.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)N[3H])cc1
InChIInChI=1S/C27H35N5O4.C22H25N3O3.C19H29N5O2.2C6H13NO2.CH4O.2ClH/c1-18(2)15-22(28)26(34)32-14-6-9-23(32)25(33)30-16-19-10-12-21(13-11-19)24(29)31-27(35)36-17-20-7-4-3-5-8-20;23-21(25-22(27)28-15-17-5-2-1-3-6-17)18-11-8-16(9-12-18)10-13-20(26)19-7-4-14-24-19;1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22;2*1-4(2)3-5(7)6(8)9;1-2;;/h3-5,7-8,10-13,18,22-23H,6,9,14-17,28H2,1-2H3,(H,30,33)(H2,29,31,35);1-3,5-6,8-9,11-12,19,24H,4,7,10,13-15H2,(H2,23,25,27);5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25);2*4-5H,3,7H2,1-2H3,(H,8,9);2H,1H3;2*1H/t22?,23-;19-;15?,16-;;;;;/m000...../s1/i/hT4
InChIKeyGWNSDHHAFNMASO-QXZBUMOGSA-N
MW1607.89 g/mol
LogP8.19
Rot. Bonds32

About CID 162115750

CID 162115750 (PubChem CID 162115750) has the molecular formula C81H121Cl2N15O14 and a molecular weight of 1607.89 g/mol.

Molecular Properties

Compound NameCID 162115750
PubChem CID162115750
Molecular FormulaC81H121Cl2N15O14
Molecular Weight1607.89 g/mol
Exact Mass1605.89
IUPAC Name—
SMILESCC(C)CC(N)C(=O)O.CO.Cl.NC(=NC(=O)OCc1ccccc1)c1ccc(CCC(=O)[C@@H]2CCCN2)cc1.[3H]Cl.[3H]NC(CC(C)C)C(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)N[3H])cc1.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)N[3H])cc1
InChIInChI=1S/C27H35N5O4.C22H25N3O3.C19H29N5O2.2C6H13NO2.CH4O.2ClH/c1-18(2)15-22(28)26(34)32-14-6-9-23(32)25(33)30-16-19-10-12-21(13-11-19)24(29)31-27(35)36-17-20-7-4-3-5-8-20;23-21(25-22(27)28-15-17-5-2-1-3-6-17)18-11-8-16(9-12-18)10-13-20(26)19-7-4-14-24-19;1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22;2*1-4(2)3-5(7)6(8)9;1-2;;/h3-5,7-8,10-13,18,22-23H,6,9,14-17,28H2,1-2H3,(H,30,33)(H2,29,31,35);1-3,5-6,8-9,11-12,19,24H,4,7,10,13-15H2,(H2,23,25,27);5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25);2*4-5H,3,7H2,1-2H3,(H,8,9);2H,1H3;2*1H/t22?,23-;19-;15?,16-;;;;;/m000...../s1/i/hT4
InChIKeyGWNSDHHAFNMASO-QXZBUMOGSA-N
XLogP8.19
TPSA503.56 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001607.89
LogP ≤ 58.19
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162115750?
The IUPAC name of CID 162115750 (CID 162115750) is not available.
What is the SMILES notation for CID 162115750?
The canonical SMILES for CID 162115750 is CC(C)CC(N)C(=O)O.CO.Cl.NC(=NC(=O)OCc1ccccc1)c1ccc(CCC(=O)[C@@H]2CCCN2)cc1.[3H]Cl.[3H]NC(CC(C)C)C(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)N[3H])cc1.[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(CC(C)C)N[3H])cc1.
What is the InChIKey of CID 162115750?
The InChIKey is GWNSDHHAFNMASO-QXZBUMOGSA-N. The full InChI is InChI=1S/C27H35N5O4.C22H25N3O3.C19H29N5O2.2C6H13NO2.CH4O.2ClH/c1-18(2)15-22(28)26(34)32-14-6-9-23(32)25(33)30-16-19-10-12-21(13-11-19)24(29)31-27(35)36-17-20-7-4-3-5-8-20;23-21(25-22(27)28-15-17-5-2-1-3-6-17)18-11-8-16(9-12-18)10-13-20(26)19-7-4-14-24-19;1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22;2*1-4(2)3-5(7)6(8)9;1-2;;/h3-5,7-8,10-13,18,22-23H,6,9,14-17,28H2,1-2H3,(H,30,33)(H2,29,31,35);1-3,5-6,8-9,11-12,19,24H,4,7,10,13-15H2,(H2,23,25,27);5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25);2*4-5H,3,7H2,1-2H3,(H,8,9);2H,1H3;2*1H/t22?,23-;19-;15?,16-;;;;;/m000...../s1/i/hT4.
What are the key properties of CID 162115750?
CID 162115750 has a molecular weight of 1607.89 g/mol, XLogP of 8.19, 32 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162115750 is sourced from PubChem (CID 162115750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).