CID 165022819

C42H62GdN9O12S- — CID 165022819

IUPAC—
SMILESCSCC[C@H](NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O[C-]3C2)cc1)C(=O)C[C@H](C(=O)NCCN1C(=O)CC(C)C1=O)C(C)C.[Gd]
InChIInChI=1S/C42H62N9O12S.Gd/c1-27(2)31(40(60)43-10-11-51-35(54)19-28(3)41(51)61)20-33(52)32(9-18-64-4)46-42(62)45-30-7-5-29(6-8-30)21-44-34(53)22-49-15-14-47(24-37(55)56)12-13-48(25-38(57)58)16-17-50-26-39(59)63-36(50)23-49;/h5-8,27-28,31-32H,9-26H2,1-4H3,(H,43,60)(H,44,53)(H,55,56)(H,57,58)(H2,45,46,62);/q-1;/t28?,31-,32-;/m0./s1
InChIKeyVMLFDYOCWFZEFT-GMPAADIPSA-N
MW1074.33 g/mol
LogP-0.27
Rot. Bonds21

About CID 165022819

CID 165022819 (PubChem CID 165022819) has the molecular formula C42H62GdN9O12S- and a molecular weight of 1074.33 g/mol.

Molecular Properties

Compound NameCID 165022819
PubChem CID165022819
Molecular FormulaC42H62GdN9O12S-
Molecular Weight1074.33 g/mol
Exact Mass1074.35
IUPAC Name—
SMILESCSCC[C@H](NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O[C-]3C2)cc1)C(=O)C[C@H](C(=O)NCCN1C(=O)CC(C)C1=O)C(C)C.[Gd]
InChIInChI=1S/C42H62N9O12S.Gd/c1-27(2)31(40(60)43-10-11-51-35(54)19-28(3)41(51)61)20-33(52)32(9-18-64-4)46-42(62)45-30-7-5-29(6-8-30)21-44-34(53)22-49-15-14-47(24-37(55)56)12-13-48(25-38(57)58)16-17-50-26-39(59)63-36(50)23-49;/h5-8,27-28,31-32H,9-26H2,1-4H3,(H,43,60)(H,44,53)(H,55,56)(H,57,58)(H2,45,46,62);/q-1;/t28?,31-,32-;/m0./s1
InChIKeyVMLFDYOCWFZEFT-GMPAADIPSA-N
XLogP-0.27
TPSA267.64 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze CID 165022819 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 165022819?
The IUPAC name of CID 165022819 (CID 165022819) is not available.
What is the SMILES notation for CID 165022819?
The canonical SMILES for CID 165022819 is CSCC[C@H](NC(=O)Nc1ccc(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN3CC(=O)O[C-]3C2)cc1)C(=O)C[C@H](C(=O)NCCN1C(=O)CC(C)C1=O)C(C)C.[Gd].
What is the InChIKey of CID 165022819?
The InChIKey is VMLFDYOCWFZEFT-GMPAADIPSA-N. The full InChI is InChI=1S/C42H62N9O12S.Gd/c1-27(2)31(40(60)43-10-11-51-35(54)19-28(3)41(51)61)20-33(52)32(9-18-64-4)46-42(62)45-30-7-5-29(6-8-30)21-44-34(53)22-49-15-14-47(24-37(55)56)12-13-48(25-38(57)58)16-17-50-26-39(59)63-36(50)23-49;/h5-8,27-28,31-32H,9-26H2,1-4H3,(H,43,60)(H,44,53)(H,55,56)(H,57,58)(H2,45,46,62);/q-1;/t28?,31-,32-;/m0./s1.
What are the key properties of CID 165022819?
CID 165022819 has a molecular weight of 1074.33 g/mol, XLogP of -0.27, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165022819 is sourced from PubChem (CID 165022819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).