— IUPAC name, SMILES, InChIKey & properties

C39H53N7O9S — CID 167994320

IUPAC—

SMILESC#CCOCCC(=O)NCCc1ccc(O)c(/N=N/c2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCCC3SCC4NC(=O)NC43)cc2)c1

InChIInChI=1S/C39H53N7O9S/c1-2-18-52-19-14-36(49)40-15-13-28-7-12-33(47)31(26-28)46-45-30-10-8-29(9-11-30)38(50)42-17-21-54-23-25-55-24-22-53-20-16-41-35(48)6-4-3-5-34-37-32(27-56-34)43-39(51)44-37/h1,7-12,26,32,34,37,47H,3-6,13-25,27H2,(H,40,49)(H,41,48)(H,42,50)(H2,43,44,51)/b46-45+

InChIKeyAIUZFZDETVBCLH-XVIFHXHVSA-N

MW795.96 g/mol

LogP3.13

Rot. Bonds27

About

(PubChem CID 167994320) has the molecular formula C39H53N7O9S and a molecular weight of 795.96 g/mol.

Molecular Properties

Compound Name
PubChem CID	167994320
Molecular Formula	C39H53N7O9S
Molecular Weight	795.96 g/mol
Exact Mass	795.36
IUPAC Name	—
SMILES	C#CCOCCC(=O)NCCc1ccc(O)c(/N=N/c2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCCC3SCC4NC(=O)NC43)cc2)c1
InChI	InChI=1S/C39H53N7O9S/c1-2-18-52-19-14-36(49)40-15-13-28-7-12-33(47)31(26-28)46-45-30-10-8-29(9-11-30)38(50)42-17-21-54-23-25-55-24-22-53-20-16-41-35(48)6-4-3-5-34-37-32(27-56-34)43-39(51)44-37/h1,7-12,26,32,34,37,47H,3-6,13-25,27H2,(H,40,49)(H,41,48)(H,42,50)(H2,43,44,51)/b46-45+
InChIKey	AIUZFZDETVBCLH-XVIFHXHVSA-N
XLogP	3.13
TPSA	210.30 Å²
H-Bond Donors	6
H-Bond Acceptors	12
Rotatable Bonds	27
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.96
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ?

The IUPAC name of (CID 167994320) is not available.

What is the SMILES notation for ?

The canonical SMILES for is C#CCOCCC(=O)NCCc1ccc(O)c(/N=N/c2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCCC3SCC4NC(=O)NC43)cc2)c1.

What is the InChIKey of ?

The InChIKey is AIUZFZDETVBCLH-XVIFHXHVSA-N. The full InChI is InChI=1S/C39H53N7O9S/c1-2-18-52-19-14-36(49)40-15-13-28-7-12-33(47)31(26-28)46-45-30-10-8-29(9-11-30)38(50)42-17-21-54-23-25-55-24-22-53-20-16-41-35(48)6-4-3-5-34-37-32(27-56-34)43-39(51)44-37/h1,7-12,26,32,34,37,47H,3-6,13-25,27H2,(H,40,49)(H,41,48)(H,42,50)(H2,43,44,51)/b46-45+.

What are the key properties of ?

has a molecular weight of 795.96 g/mol, XLogP of 3.13, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for is sourced from PubChem (CID 167994320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).