CID 153393115

C27H44BN5O7S — CID 153393115

IUPAC—
SMILESCCCCCCSCNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)CCCCCN1C(=O)C=CC1=O.[B]C=O
InChIInChI=1S/C26H43N5O6S.CHBO/c1-5-6-7-11-16-38-17-27-24(35)18(2)29-26(37)20(4)30-25(36)19(3)28-21(32)12-9-8-10-15-31-22(33)13-14-23(31)34;2-1-3/h13-14,18-20H,5-12,15-17H2,1-4H3,(H,27,35)(H,28,32)(H,29,37)(H,30,36);1H
InChIKeyXPJMDLDFTWKVFI-UHFFFAOYSA-N
MW593.56 g/mol
LogP0.72
Rot. Bonds19

About CID 153393115

CID 153393115 (PubChem CID 153393115) has the molecular formula C27H44BN5O7S and a molecular weight of 593.56 g/mol.

Molecular Properties

Compound NameCID 153393115
PubChem CID153393115
Molecular FormulaC27H44BN5O7S
Molecular Weight593.56 g/mol
Exact Mass593.31
IUPAC Name—
SMILESCCCCCCSCNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)CCCCCN1C(=O)C=CC1=O.[B]C=O
InChIInChI=1S/C26H43N5O6S.CHBO/c1-5-6-7-11-16-38-17-27-24(35)18(2)29-26(37)20(4)30-25(36)19(3)28-21(32)12-9-8-10-15-31-22(33)13-14-23(31)34;2-1-3/h13-14,18-20H,5-12,15-17H2,1-4H3,(H,27,35)(H,28,32)(H,29,37)(H,30,36);1H
InChIKeyXPJMDLDFTWKVFI-UHFFFAOYSA-N
XLogP0.72
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.56
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153393115?
The IUPAC name of CID 153393115 (CID 153393115) is not available.
What is the SMILES notation for CID 153393115?
The canonical SMILES for CID 153393115 is CCCCCCSCNC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)CCCCCN1C(=O)C=CC1=O.[B]C=O.
What is the InChIKey of CID 153393115?
The InChIKey is XPJMDLDFTWKVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N5O6S.CHBO/c1-5-6-7-11-16-38-17-27-24(35)18(2)29-26(37)20(4)30-25(36)19(3)28-21(32)12-9-8-10-15-31-22(33)13-14-23(31)34;2-1-3/h13-14,18-20H,5-12,15-17H2,1-4H3,(H,27,35)(H,28,32)(H,29,37)(H,30,36);1H.
What are the key properties of CID 153393115?
CID 153393115 has a molecular weight of 593.56 g/mol, XLogP of 0.72, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153393115 is sourced from PubChem (CID 153393115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).