SCHEMBL13276036

C32H42Cl2FN5O8S — CID 86672602

IUPAC—
SMILESCC1(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.CCS(=O)(=O)O.O
InChIInChI=1S/C30H34Cl2FN5O4.C2H6O3S.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;1-2-6(3,4)5;/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);2H2,1H3,(H,3,4,5);1H2/t16-,20+,21+,23-,30-;;/m1../s1
InChIKeyPNKIGFQIMQPXDO-CIPNXXNHSA-N
MW746.69 g/mol
LogP3.03
Rot. Bonds5

About SCHEMBL13276036

SCHEMBL13276036 (PubChem CID 86672602) has the molecular formula C32H42Cl2FN5O8S and a molecular weight of 746.69 g/mol.

Molecular Properties

Compound NameSCHEMBL13276036
PubChem CID86672602
Molecular FormulaC32H42Cl2FN5O8S
Molecular Weight746.69 g/mol
Exact Mass745.21
IUPAC Name—
SMILESCC1(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.CCS(=O)(=O)O.O
InChIInChI=1S/C30H34Cl2FN5O4.C2H6O3S.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;1-2-6(3,4)5;/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);2H2,1H3,(H,3,4,5);1H2/t16-,20+,21+,23-,30-;;/m1../s1
InChIKeyPNKIGFQIMQPXDO-CIPNXXNHSA-N
XLogP3.03
TPSA221.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.69
LogP ≤ 53.03
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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Related Compounds

CID 141460490
CID 141460490
TWFKFVHSXJKVJU-SAIQOWAYSA-N
CID 86672600
Milademetan HCl
CID 89051342
LFFDLEZMJHUWFX-SAIQOWAYSA-N
CID 86672599
CID 158882029
CID 158882029
CID 88931753
CID 88931753
CID 89051432
CID 89051432
CID 89051605
CID 89051605
CID 89051519
CID 89051519
CID 134289670
CID 134289670
CID 89051507
CID 89051507
CID 166753026
CID 166753026

Frequently Asked Questions

What is the IUPAC name of SCHEMBL13276036?
The IUPAC name of SCHEMBL13276036 (CID 86672602) is not available.
What is the SMILES notation for SCHEMBL13276036?
The canonical SMILES for SCHEMBL13276036 is 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.CCS(=O)(=O)O.O.
What is the InChIKey of SCHEMBL13276036?
The InChIKey is PNKIGFQIMQPXDO-CIPNXXNHSA-N. The full InChI is InChI=1S/C30H34Cl2FN5O4.C2H6O3S.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;1-2-6(3,4)5;/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);2H2,1H3,(H,3,4,5);1H2/t16-,20+,21+,23-,30-;;/m1../s1.
What are the key properties of SCHEMBL13276036?
SCHEMBL13276036 has a molecular weight of 746.69 g/mol, XLogP of 3.03, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for SCHEMBL13276036 is sourced from PubChem (CID 86672602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).