CID 159581936

C75H115BN11O21S4 — CID 159581936

IUPAC—
SMILESNc1ccc(C(=O)CCCN(CCNC(=O)c2ccc(N)cc2)C(=O)CNC(=O)CCCCC2CCSS2)cc1.O.O=C(CCCCC1CCSS1)NCC(=O)N(CCNC(=O)c1ccc(NCCC(O)CC(O)CO)cc1)CCNC(=O)c1ccc(NCC(O)C(O)CC(O)CO)cc1.OCC1OCC(O)C(O)C1O.[B]
InChIInChI=1S/C40H62N6O11S2.C29H39N5O4S2.C6H12O5.B.H2O/c47-25-32(50)21-31(49)13-15-41-29-9-5-27(6-10-29)39(56)42-16-18-46(38(55)24-45-37(54)4-2-1-3-34-14-20-58-59-34)19-17-43-40(57)28-7-11-30(12-8-28)44-23-36(53)35(52)22-33(51)26-48;30-23-11-7-21(8-12-23)26(35)5-3-17-34(18-16-32-29(38)22-9-13-24(31)14-10-22)28(37)20-33-27(36)6-2-1-4-25-15-19-39-40-25;7-1-4-6(10)5(9)3(8)2-11-4;;/h5-12,31-36,41,44,47-53H,1-4,13-26H2,(H,42,56)(H,43,57)(H,45,54);7-14,25H,1-6,15-20,30-31H2,(H,32,38)(H,33,36);3-10H,1-2H2;;1H2
InChIKeyBLKFNTAXBPJWAO-UHFFFAOYSA-N
MW1645.88 g/mol
LogP0.45
Rot. Bonds46

About CID 159581936

CID 159581936 (PubChem CID 159581936) has the molecular formula C75H115BN11O21S4 and a molecular weight of 1645.88 g/mol.

Molecular Properties

Compound NameCID 159581936
PubChem CID159581936
Molecular FormulaC75H115BN11O21S4
Molecular Weight1645.88 g/mol
Exact Mass1644.72
IUPAC Name—
SMILESNc1ccc(C(=O)CCCN(CCNC(=O)c2ccc(N)cc2)C(=O)CNC(=O)CCCCC2CCSS2)cc1.O.O=C(CCCCC1CCSS1)NCC(=O)N(CCNC(=O)c1ccc(NCCC(O)CC(O)CO)cc1)CCNC(=O)c1ccc(NCC(O)C(O)CC(O)CO)cc1.OCC1OCC(O)C(O)C1O.[B]
InChIInChI=1S/C40H62N6O11S2.C29H39N5O4S2.C6H12O5.B.H2O/c47-25-32(50)21-31(49)13-15-41-29-9-5-27(6-10-29)39(56)42-16-18-46(38(55)24-45-37(54)4-2-1-3-34-14-20-58-59-34)19-17-43-40(57)28-7-11-30(12-8-28)44-23-36(53)35(52)22-33(51)26-48;30-23-11-7-21(8-12-23)26(35)5-3-17-34(18-16-32-29(38)22-9-13-24(31)14-10-22)28(37)20-33-27(36)6-2-1-4-25-15-19-39-40-25;7-1-4-6(10)5(9)3(8)2-11-4;;/h5-12,31-36,41,44,47-53H,1-4,13-26H2,(H,42,56)(H,43,57)(H,45,54);7-14,25H,1-6,15-20,30-31H2,(H,32,38)(H,33,36);3-10H,1-2H2;;1H2
InChIKeyBLKFNTAXBPJWAO-UHFFFAOYSA-N
XLogP0.45
TPSA542.55 Ų
H-Bond Donors20
H-Bond Acceptors28
Rotatable Bonds46
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001645.88
LogP ≤ 50.45
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze CID 159581936 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 159581936?
The IUPAC name of CID 159581936 (CID 159581936) is not available.
What is the SMILES notation for CID 159581936?
The canonical SMILES for CID 159581936 is Nc1ccc(C(=O)CCCN(CCNC(=O)c2ccc(N)cc2)C(=O)CNC(=O)CCCCC2CCSS2)cc1.O.O=C(CCCCC1CCSS1)NCC(=O)N(CCNC(=O)c1ccc(NCCC(O)CC(O)CO)cc1)CCNC(=O)c1ccc(NCC(O)C(O)CC(O)CO)cc1.OCC1OCC(O)C(O)C1O.[B].
What is the InChIKey of CID 159581936?
The InChIKey is BLKFNTAXBPJWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N6O11S2.C29H39N5O4S2.C6H12O5.B.H2O/c47-25-32(50)21-31(49)13-15-41-29-9-5-27(6-10-29)39(56)42-16-18-46(38(55)24-45-37(54)4-2-1-3-34-14-20-58-59-34)19-17-43-40(57)28-7-11-30(12-8-28)44-23-36(53)35(52)22-33(51)26-48;30-23-11-7-21(8-12-23)26(35)5-3-17-34(18-16-32-29(38)22-9-13-24(31)14-10-22)28(37)20-33-27(36)6-2-1-4-25-15-19-39-40-25;7-1-4-6(10)5(9)3(8)2-11-4;;/h5-12,31-36,41,44,47-53H,1-4,13-26H2,(H,42,56)(H,43,57)(H,45,54);7-14,25H,1-6,15-20,30-31H2,(H,32,38)(H,33,36);3-10H,1-2H2;;1H2.
What are the key properties of CID 159581936?
CID 159581936 has a molecular weight of 1645.88 g/mol, XLogP of 0.45, 46 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159581936 is sourced from PubChem (CID 159581936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).