CID 71538846

C30H31FeN3O6S+2 — CID 71538846

IUPAC—
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)CCC(=O)[C]3[CH][CH][CH][CH]3)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C25H26N3O6S.C5H5.Fe/c1-25(2)20(24(33)34)28-22(32)19(23(28)35-25)27-21(31)18(15-10-4-3-5-11-15)26-17(30)13-12-16(29)14-8-6-7-9-14;1-2-4-5-3-1;/h3-11,18-20,23H,12-13H2,1-2H3,(H,26,30)(H,27,31)(H,33,34);1-5H;/q;;+2/t18-,19-,20+,23-;;/m1../s1
InChIKeyMNDMUNWWSKHBOD-RCIXOIQVSA-N
MW617.51 g/mol
LogP2.25
Rot. Bonds9

About CID 71538846

CID 71538846 (PubChem CID 71538846) has the molecular formula C30H31FeN3O6S+2 and a molecular weight of 617.51 g/mol.

Molecular Properties

Compound NameCID 71538846
PubChem CID71538846
Molecular FormulaC30H31FeN3O6S+2
Molecular Weight617.51 g/mol
Exact Mass617.13
IUPAC Name—
SMILESCC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)CCC(=O)[C]3[CH][CH][CH][CH]3)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C25H26N3O6S.C5H5.Fe/c1-25(2)20(24(33)34)28-22(32)19(23(28)35-25)27-21(31)18(15-10-4-3-5-11-15)26-17(30)13-12-16(29)14-8-6-7-9-14;1-2-4-5-3-1;/h3-11,18-20,23H,12-13H2,1-2H3,(H,26,30)(H,27,31)(H,33,34);1-5H;/q;;+2/t18-,19-,20+,23-;;/m1../s1
InChIKeyMNDMUNWWSKHBOD-RCIXOIQVSA-N
XLogP2.25
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.51
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 71538846?
The IUPAC name of CID 71538846 (CID 71538846) is not available.
What is the SMILES notation for CID 71538846?
The canonical SMILES for CID 71538846 is CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)CCC(=O)[C]3[CH][CH][CH][CH]3)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 71538846?
The InChIKey is MNDMUNWWSKHBOD-RCIXOIQVSA-N. The full InChI is InChI=1S/C25H26N3O6S.C5H5.Fe/c1-25(2)20(24(33)34)28-22(32)19(23(28)35-25)27-21(31)18(15-10-4-3-5-11-15)26-17(30)13-12-16(29)14-8-6-7-9-14;1-2-4-5-3-1;/h3-11,18-20,23H,12-13H2,1-2H3,(H,26,30)(H,27,31)(H,33,34);1-5H;/q;;+2/t18-,19-,20+,23-;;/m1../s1.
What are the key properties of CID 71538846?
CID 71538846 has a molecular weight of 617.51 g/mol, XLogP of 2.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71538846 is sourced from PubChem (CID 71538846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).