CID 159721960

C63H114N10O7S6 — CID 159721960

IUPAC—
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)NCCN(C)C)cs3)cs1)C1(CC1)NC2=O.CC(C)CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)O)cs3)cs1)C1(CC1)NC2=O.S=S
InChIInChI=1S/C26H32N6O3S2.C22H22N4O4S2.15CH4.S2/c1-15(2)5-6-19-22-16(26(7-8-26)30-24(22)35)11-21(33)32(19)12-20-28-18(14-36-20)25-29-17(13-37-25)23(34)27-9-10-31(3)4;1-11(2)3-4-15-18-12(22(5-6-22)25-19(18)28)7-17(27)26(15)8-16-23-13(9-31-16)20-24-14(10-32-20)21(29)30;;;;;;;;;;;;;;;;1-2/h11,13-15H,5-10,12H2,1-4H3,(H,27,34)(H,30,35);7,9-11H,3-6,8H2,1-2H3,(H,25,28)(H,29,30);15*1H4;
InChIKeyNADNTIMZIWVLMF-UHFFFAOYSA-N
MW1316.07 g/mol
LogP16.12
Rot. Bonds17

About CID 159721960

CID 159721960 (PubChem CID 159721960) has the molecular formula C63H114N10O7S6 and a molecular weight of 1316.07 g/mol.

Molecular Properties

Compound NameCID 159721960
PubChem CID159721960
Molecular FormulaC63H114N10O7S6
Molecular Weight1316.07 g/mol
Exact Mass1314.72
IUPAC Name—
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)NCCN(C)C)cs3)cs1)C1(CC1)NC2=O.CC(C)CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)O)cs3)cs1)C1(CC1)NC2=O.S=S
InChIInChI=1S/C26H32N6O3S2.C22H22N4O4S2.15CH4.S2/c1-15(2)5-6-19-22-16(26(7-8-26)30-24(22)35)11-21(33)32(19)12-20-28-18(14-36-20)25-29-17(13-37-25)23(34)27-9-10-31(3)4;1-11(2)3-4-15-18-12(22(5-6-22)25-19(18)28)7-17(27)26(15)8-16-23-13(9-31-16)20-24-14(10-32-20)21(29)30;;;;;;;;;;;;;;;;1-2/h11,13-15H,5-10,12H2,1-4H3,(H,27,34)(H,30,35);7,9-11H,3-6,8H2,1-2H3,(H,25,28)(H,29,30);15*1H4;
InChIKeyNADNTIMZIWVLMF-UHFFFAOYSA-N
XLogP16.12
TPSA223.40 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.07
LogP ≤ 516.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze CID 159721960 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 159721960?
The IUPAC name of CID 159721960 (CID 159721960) is not available.
What is the SMILES notation for CID 159721960?
The canonical SMILES for CID 159721960 is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)NCCN(C)C)cs3)cs1)C1(CC1)NC2=O.CC(C)CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)O)cs3)cs1)C1(CC1)NC2=O.S=S.
What is the InChIKey of CID 159721960?
The InChIKey is NADNTIMZIWVLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S2.C22H22N4O4S2.15CH4.S2/c1-15(2)5-6-19-22-16(26(7-8-26)30-24(22)35)11-21(33)32(19)12-20-28-18(14-36-20)25-29-17(13-37-25)23(34)27-9-10-31(3)4;1-11(2)3-4-15-18-12(22(5-6-22)25-19(18)28)7-17(27)26(15)8-16-23-13(9-31-16)20-24-14(10-32-20)21(29)30;;;;;;;;;;;;;;;;1-2/h11,13-15H,5-10,12H2,1-4H3,(H,27,34)(H,30,35);7,9-11H,3-6,8H2,1-2H3,(H,25,28)(H,29,30);15*1H4;.
What are the key properties of CID 159721960?
CID 159721960 has a molecular weight of 1316.07 g/mol, XLogP of 16.12, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159721960 is sourced from PubChem (CID 159721960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).