CID 162294958

C56H72BCl3N12NaO19S3U — CID 162294958

IUPAC—
SMILESCS(=O)(=O)CCC(NC(=O)Nc1ccc(Cl)cc1)C(=O)O.Nc1ccc(N2CCOCC2=O)cc1.O=CO[O-].O=Nc1ccc(Cl)cc1.[3H][B][3H].[H]N=S(C)(=O)CCC(N)C(=O)O.[H]N=S(C)(=O)CCC(NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1.[Na+].[U]
InChIInChI=1S/C22H26ClN5O5S.C12H15ClN2O5S.C10H12N2O2.C6H4ClNO.C5H12N2O3S.CH2O3.BH2.Na.U/c1-34(24,32)13-10-19(27-22(31)26-17-4-2-15(23)3-5-17)21(30)25-16-6-8-18(9-7-16)28-11-12-33-14-20(28)29;1-21(19,20)7-6-10(11(16)17)15-12(18)14-9-4-2-8(13)3-5-9;11-8-1-3-9(4-2-8)12-5-6-14-7-10(12)13;7-5-1-3-6(8-9)4-2-5;1-11(7,10)3-2-4(6)5(8)9;2-1-4-3;;;/h2-9,19,24H,10-14H2,1H3,(H,25,30)(H2,26,27,31);2-5,10H,6-7H2,1H3,(H,16,17)(H2,14,15,18);1-4H,5-7,11H2;1-4H;4,7H,2-3,6H2,1H3,(H,8,9);1,3H;1H2;;/q;;;;;;;+1;/p-1/i;;;;;;1T2;;
InChIKeyXIWCDVQDEPEXMC-RLQYAGPCSA-M
MW1695.66 g/mol
LogP1.61
Rot. Bonds21

About CID 162294958

CID 162294958 (PubChem CID 162294958) has the molecular formula C56H72BCl3N12NaO19S3U and a molecular weight of 1695.66 g/mol.

Molecular Properties

Compound NameCID 162294958
PubChem CID162294958
Molecular FormulaC56H72BCl3N12NaO19S3U
Molecular Weight1695.66 g/mol
Exact Mass1693.39
IUPAC Name—
SMILESCS(=O)(=O)CCC(NC(=O)Nc1ccc(Cl)cc1)C(=O)O.Nc1ccc(N2CCOCC2=O)cc1.O=CO[O-].O=Nc1ccc(Cl)cc1.[3H][B][3H].[H]N=S(C)(=O)CCC(N)C(=O)O.[H]N=S(C)(=O)CCC(NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1.[Na+].[U]
InChIInChI=1S/C22H26ClN5O5S.C12H15ClN2O5S.C10H12N2O2.C6H4ClNO.C5H12N2O3S.CH2O3.BH2.Na.U/c1-34(24,32)13-10-19(27-22(31)26-17-4-2-15(23)3-5-17)21(30)25-16-6-8-18(9-7-16)28-11-12-33-14-20(28)29;1-21(19,20)7-6-10(11(16)17)15-12(18)14-9-4-2-8(13)3-5-9;11-8-1-3-9(4-2-8)12-5-6-14-7-10(12)13;7-5-1-3-6(8-9)4-2-5;1-11(7,10)3-2-4(6)5(8)9;2-1-4-3;;;/h2-9,19,24H,10-14H2,1H3,(H,25,30)(H2,26,27,31);2-5,10H,6-7H2,1H3,(H,16,17)(H2,14,15,18);1-4H,5-7,11H2;1-4H;4,7H,2-3,6H2,1H3,(H,8,9);1,3H;1H2;;/q;;;;;;;+1;/p-1/i;;;;;;1T2;;
InChIKeyXIWCDVQDEPEXMC-RLQYAGPCSA-M
XLogP1.61
TPSA491.85 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001695.66
LogP ≤ 51.61
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(2R)-2-[(4-chlorophenyl)carbamoylamino]-4-methylsulfonyl-2-[4-(3-oxomorpholin-4-yl)phenyl]butanamide
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2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]-3-(3-tritylimidazol-4-yl)propanamide
CID 174777568
4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid
CID 68885043
2-[(4-bromophenyl)carbamoylamino]-3-(4-hydroxyphenyl)-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
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2-amino-4-methyl-N-[4-(3-oxomorpholin-4-yl)phenyl]pentanamide
CID 69060079
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanediamide
CID 69437433
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide
CID 10253413
5-chloro-N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl]thiophene-2-carboxamide
CID 174777567
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide
CID 10367335
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Frequently Asked Questions

What is the IUPAC name of CID 162294958?
The IUPAC name of CID 162294958 (CID 162294958) is not available.
What is the SMILES notation for CID 162294958?
The canonical SMILES for CID 162294958 is CS(=O)(=O)CCC(NC(=O)Nc1ccc(Cl)cc1)C(=O)O.Nc1ccc(N2CCOCC2=O)cc1.O=CO[O-].O=Nc1ccc(Cl)cc1.[3H][B][3H].[H]N=S(C)(=O)CCC(N)C(=O)O.[H]N=S(C)(=O)CCC(NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCOCC2=O)cc1.[Na+].[U].
What is the InChIKey of CID 162294958?
The InChIKey is XIWCDVQDEPEXMC-RLQYAGPCSA-M. The full InChI is InChI=1S/C22H26ClN5O5S.C12H15ClN2O5S.C10H12N2O2.C6H4ClNO.C5H12N2O3S.CH2O3.BH2.Na.U/c1-34(24,32)13-10-19(27-22(31)26-17-4-2-15(23)3-5-17)21(30)25-16-6-8-18(9-7-16)28-11-12-33-14-20(28)29;1-21(19,20)7-6-10(11(16)17)15-12(18)14-9-4-2-8(13)3-5-9;11-8-1-3-9(4-2-8)12-5-6-14-7-10(12)13;7-5-1-3-6(8-9)4-2-5;1-11(7,10)3-2-4(6)5(8)9;2-1-4-3;;;/h2-9,19,24H,10-14H2,1H3,(H,25,30)(H2,26,27,31);2-5,10H,6-7H2,1H3,(H,16,17)(H2,14,15,18);1-4H,5-7,11H2;1-4H;4,7H,2-3,6H2,1H3,(H,8,9);1,3H;1H2;;/q;;;;;;;+1;/p-1/i;;;;;;1T2;;.
What are the key properties of CID 162294958?
CID 162294958 has a molecular weight of 1695.66 g/mol, XLogP of 1.61, 21 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162294958 is sourced from PubChem (CID 162294958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).