CID 161079528

C95H91B3F6N18O21S3 — CID 161079528

IUPAC—
SMILES[B]C(=O)[C@H](Cc1ccc(-n2c(=O)c(C)cn(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F.[B]C(=O)[C@H](Cc1ccc(-n2c(=O)cc(C)n(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F.[B]C(=O)[C@H](Cc1ccc(-n2c(=O)ccn(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F
InChIInChI=1S/2C32H31BF2N6O7S.C31H29BF2N6O7S/c1-17-16-40(5)31(46)41(29(17)44)26-11-6-18(15-36-26)12-25(27(33)42)38-28(43)21-13-23(35)24(14-22(21)34)39-49(47,48)20-9-7-19(8-10-20)37-30(45)32(2,3)4;1-17-12-27(42)41(31(46)40(17)5)26-11-6-18(16-36-26)13-25(28(33)43)38-29(44)21-14-23(35)24(15-22(21)34)39-49(47,48)20-9-7-19(8-10-20)37-30(45)32(2,3)4;1-31(2,3)29(44)36-18-6-8-19(9-7-18)48(46,47)38-23-15-21(33)20(14-22(23)34)28(43)37-24(27(32)42)13-17-5-10-25(35-16-17)40-26(41)11-12-39(4)30(40)45/h6-11,13-16,25,39H,12H2,1-5H3,(H,37,45)(H,38,43);6-12,14-16,25,39H,13H2,1-5H3,(H,37,45)(H,38,44);5-12,14-16,24,38H,13H2,1-4H3,(H,36,44)(H,37,43)/t2*25-;24-/m000/s1
InChIKeyQPWRIOYRWFMOTE-BFWMNUGYSA-N
MW2063.50 g/mol
LogP6.71
Rot. Bonds30

About CID 161079528

CID 161079528 (PubChem CID 161079528) has the molecular formula C95H91B3F6N18O21S3 and a molecular weight of 2063.50 g/mol.

Molecular Properties

Compound NameCID 161079528
PubChem CID161079528
Molecular FormulaC95H91B3F6N18O21S3
Molecular Weight2063.50 g/mol
Exact Mass2062.60
IUPAC Name—
SMILES[B]C(=O)[C@H](Cc1ccc(-n2c(=O)c(C)cn(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F.[B]C(=O)[C@H](Cc1ccc(-n2c(=O)cc(C)n(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F.[B]C(=O)[C@H](Cc1ccc(-n2c(=O)ccn(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F
InChIInChI=1S/2C32H31BF2N6O7S.C31H29BF2N6O7S/c1-17-16-40(5)31(46)41(29(17)44)26-11-6-18(15-36-26)12-25(27(33)42)38-28(43)21-13-23(35)24(14-22(21)34)39-49(47,48)20-9-7-19(8-10-20)37-30(45)32(2,3)4;1-17-12-27(42)41(31(46)40(17)5)26-11-6-18(16-36-26)13-25(28(33)43)38-29(44)21-14-23(35)24(15-22(21)34)39-49(47,48)20-9-7-19(8-10-20)37-30(45)32(2,3)4;1-31(2,3)29(44)36-18-6-8-19(9-7-18)48(46,47)38-23-15-21(33)20(14-22(23)34)28(43)37-24(27(32)42)13-17-5-10-25(35-16-17)40-26(41)11-12-39(4)30(40)45/h6-11,13-16,25,39H,12H2,1-5H3,(H,37,45)(H,38,43);6-12,14-16,25,39H,13H2,1-5H3,(H,37,45)(H,38,44);5-12,14-16,24,38H,13H2,1-4H3,(H,36,44)(H,37,43)/t2*25-;24-/m000/s1
InChIKeyQPWRIOYRWFMOTE-BFWMNUGYSA-N
XLogP6.71
TPSA534.99 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002063.50
LogP ≤ 56.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161079528?
The IUPAC name of CID 161079528 (CID 161079528) is not available.
What is the SMILES notation for CID 161079528?
The canonical SMILES for CID 161079528 is [B]C(=O)[C@H](Cc1ccc(-n2c(=O)c(C)cn(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F.[B]C(=O)[C@H](Cc1ccc(-n2c(=O)cc(C)n(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F.[B]C(=O)[C@H](Cc1ccc(-n2c(=O)ccn(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1F.
What is the InChIKey of CID 161079528?
The InChIKey is QPWRIOYRWFMOTE-BFWMNUGYSA-N. The full InChI is InChI=1S/2C32H31BF2N6O7S.C31H29BF2N6O7S/c1-17-16-40(5)31(46)41(29(17)44)26-11-6-18(15-36-26)12-25(27(33)42)38-28(43)21-13-23(35)24(14-22(21)34)39-49(47,48)20-9-7-19(8-10-20)37-30(45)32(2,3)4;1-17-12-27(42)41(31(46)40(17)5)26-11-6-18(16-36-26)13-25(28(33)43)38-29(44)21-14-23(35)24(15-22(21)34)39-49(47,48)20-9-7-19(8-10-20)37-30(45)32(2,3)4;1-31(2,3)29(44)36-18-6-8-19(9-7-18)48(46,47)38-23-15-21(33)20(14-22(23)34)28(43)37-24(27(32)42)13-17-5-10-25(35-16-17)40-26(41)11-12-39(4)30(40)45/h6-11,13-16,25,39H,12H2,1-5H3,(H,37,45)(H,38,43);6-12,14-16,25,39H,13H2,1-5H3,(H,37,45)(H,38,44);5-12,14-16,24,38H,13H2,1-4H3,(H,36,44)(H,37,43)/t2*25-;24-/m000/s1.
What are the key properties of CID 161079528?
CID 161079528 has a molecular weight of 2063.50 g/mol, XLogP of 6.71, 30 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161079528 is sourced from PubChem (CID 161079528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).