CID 160941708

C48H54N10O7S6 — CID 160941708

IUPAC—
SMILESCC(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.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);
InChIKeySUPBKADCBICULE-UHFFFAOYSA-N
MW1075.42 g/mol
LogP6.58
Rot. Bonds17

About CID 160941708

CID 160941708 (PubChem CID 160941708) has the molecular formula C48H54N10O7S6 and a molecular weight of 1075.42 g/mol.

Molecular Properties

Compound NameCID 160941708
PubChem CID160941708
Molecular FormulaC48H54N10O7S6
Molecular Weight1075.42 g/mol
Exact Mass1074.25
IUPAC Name—
SMILESCC(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.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);
InChIKeySUPBKADCBICULE-UHFFFAOYSA-N
XLogP6.58
TPSA223.40 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.42
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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Frequently Asked Questions

What is the IUPAC name of CID 160941708?
The IUPAC name of CID 160941708 (CID 160941708) is not available.
What is the SMILES notation for CID 160941708?
The canonical SMILES for CID 160941708 is 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 160941708?
The InChIKey is SUPBKADCBICULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S2.C22H22N4O4S2.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);.
What are the key properties of CID 160941708?
CID 160941708 has a molecular weight of 1075.42 g/mol, XLogP of 6.58, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160941708 is sourced from PubChem (CID 160941708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).