CID 157451012

C96H186N32O2S2 — CID 157451012

IUPAC—
SMILESC.CC(C)(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(N3CCC(N)CC3)nc12.CC(C)(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(S(C)(=O)=O)nc12.CC1CCN(C2=NC3C(C(C)(C)C)C=NN3/C(=N/Cc3ccccc3-n3cccn3)N2)CC1.CC1CCNCC1.CSc1nc(NCc2ccccc2-n2cccn2)n2ncc(C(C)(C)C)c2n1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C25H34N8.C24H31N9.C20H23N7O2S.C20H23N7S.C6H13N.CH4.29H2/c1-18-10-14-31(15-11-18)24-29-22-20(25(2,3)4)17-28-33(22)23(30-24)26-16-19-8-5-6-9-21(19)32-13-7-12-27-32;1-24(2,3)19-16-28-33-21(19)29-23(31-13-9-18(25)10-14-31)30-22(33)26-15-17-7-4-5-8-20(17)32-12-6-11-27-32;1-20(2,3)15-13-23-27-17(15)24-19(30(4,28)29)25-18(27)21-12-14-8-5-6-9-16(14)26-11-7-10-22-26;1-20(2,3)15-13-23-27-17(15)24-19(28-4)25-18(27)21-12-14-8-5-6-9-16(14)26-11-7-10-22-26;1-6-2-4-7-5-3-6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-9,12-13,17-18,20,22H,10-11,14-16H2,1-4H3,(H,26,29,30);4-8,11-12,16,18H,9-10,13-15,25H2,1-3H3,(H,26,29,30);5-11,13H,12H2,1-4H3,(H,21,24,25);5-11,13H,12H2,1-4H3,(H,21,24,25);6-7H,2-5H2,1H3;1H4;29*1H/i;;;;;;28*1+1D;1+1
InChIKeyBSUMLSVBGZENOR-CKSQKOPVSA-N
MW1942.25 g/mol
LogP22.20
Rot. Bonds18

About CID 157451012

CID 157451012 (PubChem CID 157451012) has the molecular formula C96H186N32O2S2 and a molecular weight of 1942.25 g/mol.

Molecular Properties

Compound NameCID 157451012
PubChem CID157451012
Molecular FormulaC96H186N32O2S2
Molecular Weight1942.25 g/mol
Exact Mass1940.85
IUPAC Name—
SMILESC.CC(C)(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(N3CCC(N)CC3)nc12.CC(C)(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(S(C)(=O)=O)nc12.CC1CCN(C2=NC3C(C(C)(C)C)C=NN3/C(=N/Cc3ccccc3-n3cccn3)N2)CC1.CC1CCNCC1.CSc1nc(NCc2ccccc2-n2cccn2)n2ncc(C(C)(C)C)c2n1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C25H34N8.C24H31N9.C20H23N7O2S.C20H23N7S.C6H13N.CH4.29H2/c1-18-10-14-31(15-11-18)24-29-22-20(25(2,3)4)17-28-33(22)23(30-24)26-16-19-8-5-6-9-21(19)32-13-7-12-27-32;1-24(2,3)19-16-28-33-21(19)29-23(31-13-9-18(25)10-14-31)30-22(33)26-15-17-7-4-5-8-20(17)32-12-6-11-27-32;1-20(2,3)15-13-23-27-17(15)24-19(30(4,28)29)25-18(27)21-12-14-8-5-6-9-16(14)26-11-7-10-22-26;1-20(2,3)15-13-23-27-17(15)24-19(28-4)25-18(27)21-12-14-8-5-6-9-16(14)26-11-7-10-22-26;1-6-2-4-7-5-3-6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-9,12-13,17-18,20,22H,10-11,14-16H2,1-4H3,(H,26,29,30);4-8,11-12,16,18H,9-10,13-15,25H2,1-3H3,(H,26,29,30);5-11,13H,12H2,1-4H3,(H,21,24,25);5-11,13H,12H2,1-4H3,(H,21,24,25);6-7H,2-5H2,1H3;1H4;29*1H/i;;;;;;28*1+1D;1+1
InChIKeyBSUMLSVBGZENOR-CKSQKOPVSA-N
XLogP22.20
TPSA367.63 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds18
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001942.25
LogP ≤ 522.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze CID 157451012 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 157451012?
The IUPAC name of CID 157451012 (CID 157451012) is not available.
What is the SMILES notation for CID 157451012?
The canonical SMILES for CID 157451012 is C.CC(C)(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(N3CCC(N)CC3)nc12.CC(C)(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(S(C)(=O)=O)nc12.CC1CCN(C2=NC3C(C(C)(C)C)C=NN3/C(=N/Cc3ccccc3-n3cccn3)N2)CC1.CC1CCNCC1.CSc1nc(NCc2ccccc2-n2cccn2)n2ncc(C(C)(C)C)c2n1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 157451012?
The InChIKey is BSUMLSVBGZENOR-CKSQKOPVSA-N. The full InChI is InChI=1S/C25H34N8.C24H31N9.C20H23N7O2S.C20H23N7S.C6H13N.CH4.29H2/c1-18-10-14-31(15-11-18)24-29-22-20(25(2,3)4)17-28-33(22)23(30-24)26-16-19-8-5-6-9-21(19)32-13-7-12-27-32;1-24(2,3)19-16-28-33-21(19)29-23(31-13-9-18(25)10-14-31)30-22(33)26-15-17-7-4-5-8-20(17)32-12-6-11-27-32;1-20(2,3)15-13-23-27-17(15)24-19(30(4,28)29)25-18(27)21-12-14-8-5-6-9-16(14)26-11-7-10-22-26;1-20(2,3)15-13-23-27-17(15)24-19(28-4)25-18(27)21-12-14-8-5-6-9-16(14)26-11-7-10-22-26;1-6-2-4-7-5-3-6;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-9,12-13,17-18,20,22H,10-11,14-16H2,1-4H3,(H,26,29,30);4-8,11-12,16,18H,9-10,13-15,25H2,1-3H3,(H,26,29,30);5-11,13H,12H2,1-4H3,(H,21,24,25);5-11,13H,12H2,1-4H3,(H,21,24,25);6-7H,2-5H2,1H3;1H4;29*1H/i;;;;;;28*1+1D;1+1.
What are the key properties of CID 157451012?
CID 157451012 has a molecular weight of 1942.25 g/mol, XLogP of 22.20, 18 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157451012 is sourced from PubChem (CID 157451012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).