CID 164967729

C196H341F7N28O18S4 — CID 164967729

IUPAC—
SMILESCCS(=O)(=O)Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)ccn1.C[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4ccnc(CO)c4)nc(-c4ccccc4F)c3CC[C@H]12.C[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4ccnc(COS(C)(=O)=O)c4)nc(-c4ccccc4F)c3CC[C@H]12.Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)cc[n+]1[O-].Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)ccn1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(CS(=O)(=O)CC)c4)nc3[C@]2(C)C1.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(CS(=O)(=O)CC)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/2C29H29FN4O3S.C29H27FN4O3S.C28H27FN4O4S.2C27H25FN4O2.C27H25FN4O.77H2/c1-4-38(35,36)16-20-13-18(11-12-31-20)28-33-25(21-7-5-6-8-24(21)30)22-9-10-23-17(2)26-19(15-32-37-26)14-29(23,3)27(22)34-28;2*1-5-38(36,37)16-19-14-18(12-13-32-19)28-33-25(20-8-6-7-9-23(20)30)21-10-11-22-17(2)26(35)24(31-4)15-29(22,3)27(21)34-28;1-16-22-9-8-21-24(20-6-4-5-7-23(20)29)32-27(17-10-11-30-19(12-17)15-36-38(3,34)35)33-26(21)28(22,2)13-18-14-31-37-25(16)18;1-15-12-17(10-11-32(15)33)26-30-23(19-6-4-5-7-22(19)28)20-8-9-21-16(2)24-18(14-29-34-24)13-27(21,3)25(20)31-26;1-15-21-8-7-20-23(19-5-3-4-6-22(19)28)31-26(16-9-10-29-18(11-16)14-33)32-25(20)27(21,2)12-17-13-30-34-24(15)17;1-15-12-17(10-11-29-15)26-31-23(19-6-4-5-7-22(19)28)20-8-9-21-16(2)24-18(14-30-33-24)13-27(21,3)25(20)32-26;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-8,11-13,15,17,23H,4,9-10,14,16H2,1-3H3;6-9,12-14,17,22,35H,5,10-11,15-16H2,1-3H3;6-9,12-15,17,22H,5,10-11,16H2,1-3H3;4-7,10-12,14,16,22H,8-9,13,15H2,1-3H3;4-7,10-12,14,16,21H,8-9,13H2,1-3H3;3-6,9-11,13,15,21,33H,7-8,12,14H2,1-2H3;4-7,10-12,14,16,21H,8-9,13H2,1-3H3;77*1H/t17-,23-,29-;2*17-,22-,29-;16-,22-,28-;16-,21-,27-;15-,21-,27-;16-,21-,27-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1111111............................................................................./s1/i;;;;;;;77*1+2T
InChIKeyCRXJKBZSDXXCCL-DBVAEYNNSA-N
MW3948.56 g/mol
LogP56.21
Rot. Bonds27

About CID 164967729

CID 164967729 (PubChem CID 164967729) has the molecular formula C196H341F7N28O18S4 and a molecular weight of 3948.56 g/mol.

Molecular Properties

Compound NameCID 164967729
PubChem CID164967729
Molecular FormulaC196H341F7N28O18S4
Molecular Weight3948.56 g/mol
Exact Mass3945.81
IUPAC Name—
SMILESCCS(=O)(=O)Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)ccn1.C[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4ccnc(CO)c4)nc(-c4ccccc4F)c3CC[C@H]12.C[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4ccnc(COS(C)(=O)=O)c4)nc(-c4ccccc4F)c3CC[C@H]12.Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)cc[n+]1[O-].Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)ccn1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(CS(=O)(=O)CC)c4)nc3[C@]2(C)C1.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(CS(=O)(=O)CC)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/2C29H29FN4O3S.C29H27FN4O3S.C28H27FN4O4S.2C27H25FN4O2.C27H25FN4O.77H2/c1-4-38(35,36)16-20-13-18(11-12-31-20)28-33-25(21-7-5-6-8-24(21)30)22-9-10-23-17(2)26-19(15-32-37-26)14-29(23,3)27(22)34-28;2*1-5-38(36,37)16-19-14-18(12-13-32-19)28-33-25(20-8-6-7-9-23(20)30)21-10-11-22-17(2)26(35)24(31-4)15-29(22,3)27(21)34-28;1-16-22-9-8-21-24(20-6-4-5-7-23(20)29)32-27(17-10-11-30-19(12-17)15-36-38(3,34)35)33-26(21)28(22,2)13-18-14-31-37-25(16)18;1-15-12-17(10-11-32(15)33)26-30-23(19-6-4-5-7-22(19)28)20-8-9-21-16(2)24-18(14-29-34-24)13-27(21,3)25(20)31-26;1-15-21-8-7-20-23(19-5-3-4-6-22(19)28)31-26(16-9-10-29-18(11-16)14-33)32-25(20)27(21,2)12-17-13-30-34-24(15)17;1-15-12-17(10-11-29-15)26-31-23(19-6-4-5-7-22(19)28)20-8-9-21-16(2)24-18(14-30-33-24)13-27(21,3)25(20)32-26;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-8,11-13,15,17,23H,4,9-10,14,16H2,1-3H3;6-9,12-14,17,22,35H,5,10-11,15-16H2,1-3H3;6-9,12-15,17,22H,5,10-11,16H2,1-3H3;4-7,10-12,14,16,22H,8-9,13,15H2,1-3H3;4-7,10-12,14,16,21H,8-9,13H2,1-3H3;3-6,9-11,13,15,21,33H,7-8,12,14H2,1-2H3;4-7,10-12,14,16,21H,8-9,13H2,1-3H3;77*1H/t17-,23-,29-;2*17-,22-,29-;16-,22-,28-;16-,21-,27-;15-,21-,27-;16-,21-,27-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1111111............................................................................./s1/i;;;;;;;77*1+2T
InChIKeyCRXJKBZSDXXCCL-DBVAEYNNSA-N
XLogP56.21
TPSA626.93 Ų
H-Bond Donors2
H-Bond Acceptors43
Rotatable Bonds27
Heavy Atoms253
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003948.56
LogP ≤ 556.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1043

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Frequently Asked Questions

What is the IUPAC name of CID 164967729?
The IUPAC name of CID 164967729 (CID 164967729) is not available.
What is the SMILES notation for CID 164967729?
The canonical SMILES for CID 164967729 is CCS(=O)(=O)Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)ccn1.C[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4ccnc(CO)c4)nc(-c4ccccc4F)c3CC[C@H]12.C[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4ccnc(COS(C)(=O)=O)c4)nc(-c4ccccc4F)c3CC[C@H]12.Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)cc[n+]1[O-].Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)ccn1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccnc(CS(=O)(=O)CC)c4)nc3[C@]2(C)C1.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(CS(=O)(=O)CC)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of CID 164967729?
The InChIKey is CRXJKBZSDXXCCL-DBVAEYNNSA-N. The full InChI is InChI=1S/2C29H29FN4O3S.C29H27FN4O3S.C28H27FN4O4S.2C27H25FN4O2.C27H25FN4O.77H2/c1-4-38(35,36)16-20-13-18(11-12-31-20)28-33-25(21-7-5-6-8-24(21)30)22-9-10-23-17(2)26-19(15-32-37-26)14-29(23,3)27(22)34-28;2*1-5-38(36,37)16-19-14-18(12-13-32-19)28-33-25(20-8-6-7-9-23(20)30)21-10-11-22-17(2)26(35)24(31-4)15-29(22,3)27(21)34-28;1-16-22-9-8-21-24(20-6-4-5-7-23(20)29)32-27(17-10-11-30-19(12-17)15-36-38(3,34)35)33-26(21)28(22,2)13-18-14-31-37-25(16)18;1-15-12-17(10-11-32(15)33)26-30-23(19-6-4-5-7-22(19)28)20-8-9-21-16(2)24-18(14-29-34-24)13-27(21,3)25(20)31-26;1-15-21-8-7-20-23(19-5-3-4-6-22(19)28)31-26(16-9-10-29-18(11-16)14-33)32-25(20)27(21,2)12-17-13-30-34-24(15)17;1-15-12-17(10-11-29-15)26-31-23(19-6-4-5-7-22(19)28)20-8-9-21-16(2)24-18(14-30-33-24)13-27(21,3)25(20)32-26;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-8,11-13,15,17,23H,4,9-10,14,16H2,1-3H3;6-9,12-14,17,22,35H,5,10-11,15-16H2,1-3H3;6-9,12-15,17,22H,5,10-11,16H2,1-3H3;4-7,10-12,14,16,22H,8-9,13,15H2,1-3H3;4-7,10-12,14,16,21H,8-9,13H2,1-3H3;3-6,9-11,13,15,21,33H,7-8,12,14H2,1-2H3;4-7,10-12,14,16,21H,8-9,13H2,1-3H3;77*1H/t17-,23-,29-;2*17-,22-,29-;16-,22-,28-;16-,21-,27-;15-,21-,27-;16-,21-,27-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1111111............................................................................./s1/i;;;;;;;77*1+2T.
What are the key properties of CID 164967729?
CID 164967729 has a molecular weight of 3948.56 g/mol, XLogP of 56.21, 27 rotatable bonds, 2 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164967729 is sourced from PubChem (CID 164967729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).