CID 158341454

C130H148N26O17S2 — CID 158341454

IUPAC—
SMILESCC(O)Cc1c(-c2ccccc2)ncn1Cc1cccc(O)c1.CC(O)Cc1c(-c2ccncc2)ncn1Cc1cccc(O)c1.Cc1cc(NS(C)(=O)=O)cc(N2CCN(c3ccccc3)CC2CCC(N)=O)c1.N=S(=O)=O.NC(=O)CCC1CN(c2cccnc2)CCN1c1cccc(O)c1.NC(=O)CCC1CN(c2ccncc2)CCN1c1cccc(O)c1.NC(=O)Cc1c(Cc2cccnc2)ncn1Cc1cccc(O)c1.NC(=O)Cc1c(Cc2ccncc2)ncn1Cc1cccc(O)c1
InChIInChI=1S/C21H28N4O3S.C19H20N2O2.C18H22N4O2.2C18H18N4O2.C18H22N4O2.C18H19N3O2.HNO2S/c1-16-12-17(23-29(2,27)28)14-20(13-16)25-11-10-24(18-6-4-3-5-7-18)15-19(25)8-9-21(22)26;1-14(22)10-18-19(16-7-3-2-4-8-16)20-13-21(18)12-15-6-5-9-17(23)11-15;19-18(24)7-6-16-13-21(15-4-2-8-20-12-15)9-10-22(16)14-3-1-5-17(23)11-14;19-18(24)9-17-16(8-13-4-2-6-20-10-13)21-12-22(17)11-14-3-1-5-15(23)7-14;19-18(24)10-17-16(9-13-4-6-20-7-5-13)21-12-22(17)11-14-2-1-3-15(23)8-14;19-18(24)5-4-16-13-21(14-6-8-20-9-7-14)10-11-22(16)15-2-1-3-17(23)12-15;1-13(22)9-17-18(15-5-7-19-8-6-15)20-12-21(17)11-14-3-2-4-16(23)10-14;1-4(2)3/h3-7,12-14,19,23H,8-11,15H2,1-2H3,(H2,22,26);2-9,11,13-14,22-23H,10,12H2,1H3;1-5,8,11-12,16,23H,6-7,9-10,13H2,(H2,19,24);1-7,10,12,23H,8-9,11H2,(H2,19,24);1-8,12,23H,9-11H2,(H2,19,24);1-3,6-9,12,16,23H,4-5,10-11,13H2,(H2,19,24);2-8,10,12-13,22-23H,9,11H2,1H3;1H
InChIKeyGRFDQQLZMCLCKO-UHFFFAOYSA-N
MW2410.91 g/mol
LogP14.60
Rot. Bonds39

About CID 158341454

CID 158341454 (PubChem CID 158341454) has the molecular formula C130H148N26O17S2 and a molecular weight of 2410.91 g/mol.

Molecular Properties

Compound NameCID 158341454
PubChem CID158341454
Molecular FormulaC130H148N26O17S2
Molecular Weight2410.91 g/mol
Exact Mass2409.10
IUPAC Name—
SMILESCC(O)Cc1c(-c2ccccc2)ncn1Cc1cccc(O)c1.CC(O)Cc1c(-c2ccncc2)ncn1Cc1cccc(O)c1.Cc1cc(NS(C)(=O)=O)cc(N2CCN(c3ccccc3)CC2CCC(N)=O)c1.N=S(=O)=O.NC(=O)CCC1CN(c2cccnc2)CCN1c1cccc(O)c1.NC(=O)CCC1CN(c2ccncc2)CCN1c1cccc(O)c1.NC(=O)Cc1c(Cc2cccnc2)ncn1Cc1cccc(O)c1.NC(=O)Cc1c(Cc2ccncc2)ncn1Cc1cccc(O)c1
InChIInChI=1S/C21H28N4O3S.C19H20N2O2.C18H22N4O2.2C18H18N4O2.C18H22N4O2.C18H19N3O2.HNO2S/c1-16-12-17(23-29(2,27)28)14-20(13-16)25-11-10-24(18-6-4-3-5-7-18)15-19(25)8-9-21(22)26;1-14(22)10-18-19(16-7-3-2-4-8-16)20-13-21(18)12-15-6-5-9-17(23)11-15;19-18(24)7-6-16-13-21(15-4-2-8-20-12-15)9-10-22(16)14-3-1-5-17(23)11-14;19-18(24)9-17-16(8-13-4-2-6-20-10-13)21-12-22(17)11-14-3-1-5-15(23)7-14;19-18(24)10-17-16(9-13-4-6-20-7-5-13)21-12-22(17)11-14-2-1-3-15(23)8-14;19-18(24)5-4-16-13-21(14-6-8-20-9-7-14)10-11-22(16)15-2-1-3-17(23)12-15;1-13(22)9-17-18(15-5-7-19-8-6-15)20-12-21(17)11-14-3-2-4-16(23)10-14;1-4(2)3/h3-7,12-14,19,23H,8-11,15H2,1-2H3,(H2,22,26);2-9,11,13-14,22-23H,10,12H2,1H3;1-5,8,11-12,16,23H,6-7,9-10,13H2,(H2,19,24);1-7,10,12,23H,8-9,11H2,(H2,19,24);1-8,12,23H,9-11H2,(H2,19,24);1-3,6-9,12,16,23H,4-5,10-11,13H2,(H2,19,24);2-8,10,12-13,22-23H,9,11H2,1H3;1H
InChIKeyGRFDQQLZMCLCKO-UHFFFAOYSA-N
XLogP14.60
TPSA636.62 Ų
H-Bond Donors15
H-Bond Acceptors37
Rotatable Bonds39
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002410.91
LogP ≤ 514.60
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1037

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Frequently Asked Questions

What is the IUPAC name of CID 158341454?
The IUPAC name of CID 158341454 (CID 158341454) is not available.
What is the SMILES notation for CID 158341454?
The canonical SMILES for CID 158341454 is CC(O)Cc1c(-c2ccccc2)ncn1Cc1cccc(O)c1.CC(O)Cc1c(-c2ccncc2)ncn1Cc1cccc(O)c1.Cc1cc(NS(C)(=O)=O)cc(N2CCN(c3ccccc3)CC2CCC(N)=O)c1.N=S(=O)=O.NC(=O)CCC1CN(c2cccnc2)CCN1c1cccc(O)c1.NC(=O)CCC1CN(c2ccncc2)CCN1c1cccc(O)c1.NC(=O)Cc1c(Cc2cccnc2)ncn1Cc1cccc(O)c1.NC(=O)Cc1c(Cc2ccncc2)ncn1Cc1cccc(O)c1.
What is the InChIKey of CID 158341454?
The InChIKey is GRFDQQLZMCLCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3S.C19H20N2O2.C18H22N4O2.2C18H18N4O2.C18H22N4O2.C18H19N3O2.HNO2S/c1-16-12-17(23-29(2,27)28)14-20(13-16)25-11-10-24(18-6-4-3-5-7-18)15-19(25)8-9-21(22)26;1-14(22)10-18-19(16-7-3-2-4-8-16)20-13-21(18)12-15-6-5-9-17(23)11-15;19-18(24)7-6-16-13-21(15-4-2-8-20-12-15)9-10-22(16)14-3-1-5-17(23)11-14;19-18(24)9-17-16(8-13-4-2-6-20-10-13)21-12-22(17)11-14-3-1-5-15(23)7-14;19-18(24)10-17-16(9-13-4-6-20-7-5-13)21-12-22(17)11-14-2-1-3-15(23)8-14;19-18(24)5-4-16-13-21(14-6-8-20-9-7-14)10-11-22(16)15-2-1-3-17(23)12-15;1-13(22)9-17-18(15-5-7-19-8-6-15)20-12-21(17)11-14-3-2-4-16(23)10-14;1-4(2)3/h3-7,12-14,19,23H,8-11,15H2,1-2H3,(H2,22,26);2-9,11,13-14,22-23H,10,12H2,1H3;1-5,8,11-12,16,23H,6-7,9-10,13H2,(H2,19,24);1-7,10,12,23H,8-9,11H2,(H2,19,24);1-8,12,23H,9-11H2,(H2,19,24);1-3,6-9,12,16,23H,4-5,10-11,13H2,(H2,19,24);2-8,10,12-13,22-23H,9,11H2,1H3;1H.
What are the key properties of CID 158341454?
CID 158341454 has a molecular weight of 2410.91 g/mol, XLogP of 14.60, 39 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158341454 is sourced from PubChem (CID 158341454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).