CID 59967316

C25H35N6O13 — CID 59967316

IUPAC—
SMILESCOCCNC(=O)CC(NC(=O)/C=C\C(=O)O)C(=O)NC(CC(C)=O)C(=O)NC(CC(C)=O)C(=O)NC(CC(=O)O)C([NH])=O
InChIInChI=1S/C25H35N6O13/c1-12(32)8-15(23(41)29-14(22(26)40)11-21(38)39)30-24(42)16(9-13(2)33)31-25(43)17(10-19(35)27-6-7-44-3)28-18(34)4-5-20(36)37/h4-5,14-17,26H,6-11H2,1-3H3,(H,27,35)(H,28,34)(H,29,41)(H,30,42)(H,31,43)(H,36,37)(H,38,39)/b5-4-
InChIKeyIJNZRNDNXYBLJV-PLNGDYQASA-N
MW627.58 g/mol
LogP-4.04
Rot. Bonds21

About CID 59967316

CID 59967316 (PubChem CID 59967316) has the molecular formula C25H35N6O13 and a molecular weight of 627.58 g/mol.

Molecular Properties

Compound NameCID 59967316
PubChem CID59967316
Molecular FormulaC25H35N6O13
Molecular Weight627.58 g/mol
Exact Mass627.23
IUPAC Name—
SMILESCOCCNC(=O)CC(NC(=O)/C=C\C(=O)O)C(=O)NC(CC(C)=O)C(=O)NC(CC(C)=O)C(=O)NC(CC(=O)O)C([NH])=O
InChIInChI=1S/C25H35N6O13/c1-12(32)8-15(23(41)29-14(22(26)40)11-21(38)39)30-24(42)16(9-13(2)33)31-25(43)17(10-19(35)27-6-7-44-3)28-18(34)4-5-20(36)37/h4-5,14-17,26H,6-11H2,1-3H3,(H,27,35)(H,28,34)(H,29,41)(H,30,42)(H,31,43)(H,36,37)(H,38,39)/b5-4-
InChIKeyIJNZRNDNXYBLJV-PLNGDYQASA-N
XLogP-4.04
TPSA304.34 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.58
LogP ≤ 5-4.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59967316?
The IUPAC name of CID 59967316 (CID 59967316) is not available.
What is the SMILES notation for CID 59967316?
The canonical SMILES for CID 59967316 is COCCNC(=O)CC(NC(=O)/C=C\C(=O)O)C(=O)NC(CC(C)=O)C(=O)NC(CC(C)=O)C(=O)NC(CC(=O)O)C([NH])=O.
What is the InChIKey of CID 59967316?
The InChIKey is IJNZRNDNXYBLJV-PLNGDYQASA-N. The full InChI is InChI=1S/C25H35N6O13/c1-12(32)8-15(23(41)29-14(22(26)40)11-21(38)39)30-24(42)16(9-13(2)33)31-25(43)17(10-19(35)27-6-7-44-3)28-18(34)4-5-20(36)37/h4-5,14-17,26H,6-11H2,1-3H3,(H,27,35)(H,28,34)(H,29,41)(H,30,42)(H,31,43)(H,36,37)(H,38,39)/b5-4-.
What are the key properties of CID 59967316?
CID 59967316 has a molecular weight of 627.58 g/mol, XLogP of -4.04, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59967316 is sourced from PubChem (CID 59967316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).