CID 102228690

C31H35N3O6S — CID 102228690

IUPAC—
SMILESCc1ccc2c(c1)[C@@]1(C(=O)N2C(=O)OC(C)(C)C)C(=S)N[C@]2(C(=O)N(C)c3ccc(C)cc32)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C31H35N3O6S/c1-16-11-13-21-18(14-16)30(25(36)34(21)27(38)40-29(6,7)8)22(23(35)39-28(3,4)5)31(32-24(30)41)19-15-17(2)10-12-20(19)33(9)26(31)37/h10-15,22H,1-9H3,(H,32,41)/t22-,30-,31-/m0/s1
InChIKeyIVJTVWXUFVPBSF-QDSNVRCDSA-N
MW577.70 g/mol
LogP4.58
Rot. Bonds1

About CID 102228690

CID 102228690 (PubChem CID 102228690) has the molecular formula C31H35N3O6S and a molecular weight of 577.70 g/mol.

Molecular Properties

Compound NameCID 102228690
PubChem CID102228690
Molecular FormulaC31H35N3O6S
Molecular Weight577.70 g/mol
Exact Mass577.22
IUPAC Name—
SMILESCc1ccc2c(c1)[C@@]1(C(=O)N2C(=O)OC(C)(C)C)C(=S)N[C@]2(C(=O)N(C)c3ccc(C)cc32)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C31H35N3O6S/c1-16-11-13-21-18(14-16)30(25(36)34(21)27(38)40-29(6,7)8)22(23(35)39-28(3,4)5)31(32-24(30)41)19-15-17(2)10-12-20(19)33(9)26(31)37/h10-15,22H,1-9H3,(H,32,41)/t22-,30-,31-/m0/s1
InChIKeyIVJTVWXUFVPBSF-QDSNVRCDSA-N
XLogP4.58
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.70
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 102228690?
The IUPAC name of CID 102228690 (CID 102228690) is not available.
What is the SMILES notation for CID 102228690?
The canonical SMILES for CID 102228690 is Cc1ccc2c(c1)[C@@]1(C(=O)N2C(=O)OC(C)(C)C)C(=S)N[C@]2(C(=O)N(C)c3ccc(C)cc32)[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of CID 102228690?
The InChIKey is IVJTVWXUFVPBSF-QDSNVRCDSA-N. The full InChI is InChI=1S/C31H35N3O6S/c1-16-11-13-21-18(14-16)30(25(36)34(21)27(38)40-29(6,7)8)22(23(35)39-28(3,4)5)31(32-24(30)41)19-15-17(2)10-12-20(19)33(9)26(31)37/h10-15,22H,1-9H3,(H,32,41)/t22-,30-,31-/m0/s1.
What are the key properties of CID 102228690?
CID 102228690 has a molecular weight of 577.70 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102228690 is sourced from PubChem (CID 102228690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).