CID 158882029

C39H52Cl2FN5O8S — CID 158882029

IUPAC—
SMILESC.C.CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cc1ccc(S(=O)(=O)O)cc1.O
InChIInChI=1S/C30H34Cl2FN5O4.C7H8O3S.2CH4.H2O/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;1-6-2-4-7(5-3-6)11(8,9)10;;;/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);2-5H,1H3,(H,8,9,10);2*1H4;1H2/t16-,20+,21+,23-,30-;;;;/m1..../s1
InChIKeyDINUKANDFGJLCX-QZZWHLEJSA-N
MW840.84 g/mol
LogP5.65
Rot. Bonds5

About CID 158882029

CID 158882029 (PubChem CID 158882029) has the molecular formula C39H52Cl2FN5O8S and a molecular weight of 840.84 g/mol.

Molecular Properties

Compound NameCID 158882029
PubChem CID158882029
Molecular FormulaC39H52Cl2FN5O8S
Molecular Weight840.84 g/mol
Exact Mass839.29
IUPAC Name—
SMILESC.C.CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cc1ccc(S(=O)(=O)O)cc1.O
InChIInChI=1S/C30H34Cl2FN5O4.C7H8O3S.2CH4.H2O/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;1-6-2-4-7(5-3-6)11(8,9)10;;;/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);2-5H,1H3,(H,8,9,10);2*1H4;1H2/t16-,20+,21+,23-,30-;;;;/m1..../s1
InChIKeyDINUKANDFGJLCX-QZZWHLEJSA-N
XLogP5.65
TPSA221.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.84
LogP ≤ 55.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158882029?
The IUPAC name of CID 158882029 (CID 158882029) is not available.
What is the SMILES notation for CID 158882029?
The canonical SMILES for CID 158882029 is C.C.CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cc1ccc(S(=O)(=O)O)cc1.O.
What is the InChIKey of CID 158882029?
The InChIKey is DINUKANDFGJLCX-QZZWHLEJSA-N. The full InChI is InChI=1S/C30H34Cl2FN5O4.C7H8O3S.2CH4.H2O/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;1-6-2-4-7(5-3-6)11(8,9)10;;;/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);2-5H,1H3,(H,8,9,10);2*1H4;1H2/t16-,20+,21+,23-,30-;;;;/m1..../s1.
What are the key properties of CID 158882029?
CID 158882029 has a molecular weight of 840.84 g/mol, XLogP of 5.65, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158882029 is sourced from PubChem (CID 158882029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).