CID 159815409

C78H87B3Cl6N8O18S2 — CID 159815409

IUPAC—
SMILESCCc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1.[B]COC(=O)CNC(=O)C1CCSCCN1C(=O)CCC(=O)O.[B]COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CCSCCN1C(=O)OC(C)(C)C.[B]COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H32BCl2N3O6S.C22H23BCl2N2O5.C15H13Cl2NO.C13H19BN2O6S/c1-28(2,3)40-27(38)34-12-14-41-13-11-22(34)24(35)33-21(26(37)39-16-29)15-17-7-9-18(10-8-17)32-25(36)23-19(30)5-4-6-20(23)31;1-22(2,3)32-21(30)27-17(20(29)31-12-23)11-13-7-9-14(10-8-13)26-19(28)18-15(24)5-4-6-16(18)25;1-2-10-6-8-11(9-7-10)18-15(19)14-12(16)4-3-5-13(14)17;14-8-22-12(20)7-15-13(21)9-3-5-23-6-4-16(9)10(17)1-2-11(18)19/h4-10,21-22H,11-16H2,1-3H3,(H,32,36)(H,33,35);4-10,17H,11-12H2,1-3H3,(H,26,28)(H,27,30);3-9H,2H2,1H3,(H,18,19);9H,1-8H2,(H,15,21)(H,18,19)/t21-,22?;17-;;/m00../s1
InChIKeyCGENXAOFKQSHJO-UVRGCSPGSA-N
MW1733.88 g/mol
LogP12.81
Rot. Bonds25

About CID 159815409

CID 159815409 (PubChem CID 159815409) has the molecular formula C78H87B3Cl6N8O18S2 and a molecular weight of 1733.88 g/mol.

Molecular Properties

Compound NameCID 159815409
PubChem CID159815409
Molecular FormulaC78H87B3Cl6N8O18S2
Molecular Weight1733.88 g/mol
Exact Mass1730.40
IUPAC Name—
SMILESCCc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1.[B]COC(=O)CNC(=O)C1CCSCCN1C(=O)CCC(=O)O.[B]COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CCSCCN1C(=O)OC(C)(C)C.[B]COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H32BCl2N3O6S.C22H23BCl2N2O5.C15H13Cl2NO.C13H19BN2O6S/c1-28(2,3)40-27(38)34-12-14-41-13-11-22(34)24(35)33-21(26(37)39-16-29)15-17-7-9-18(10-8-17)32-25(36)23-19(30)5-4-6-20(23)31;1-22(2,3)32-21(30)27-17(20(29)31-12-23)11-13-7-9-14(10-8-13)26-19(28)18-15(24)5-4-6-16(18)25;1-2-10-6-8-11(9-7-10)18-15(19)14-12(16)4-3-5-13(14)17;14-8-22-12(20)7-15-13(21)9-3-5-23-6-4-16(9)10(17)1-2-11(18)19/h4-10,21-22H,11-16H2,1-3H3,(H,32,36)(H,33,35);4-10,17H,11-12H2,1-3H3,(H,26,28)(H,27,30);3-9H,2H2,1H3,(H,18,19);9H,1-8H2,(H,15,21)(H,18,19)/t21-,22?;17-;;/m00../s1
InChIKeyCGENXAOFKQSHJO-UVRGCSPGSA-N
XLogP12.81
TPSA349.88 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001733.88
LogP ≤ 512.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
CID 20614703
tert-butyl (2S)-2-[(2S)-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 132513343
tert-butyl (2R)-2-[4-[[(2S)-1-(4-ethylanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 124556313
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
(4R)-4-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid
CID 91184155
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate
CID 59665288
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]propanoic acid
CID 20758809
(1-methylpiperidin-4-yl) 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653491
(2S)-2-[(3-benzyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carbonyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 69073967
tert-butyl N-[(2R)-1-[4-[[2-(4-fluoroanilino)-2-oxoethyl]carbamoyl]piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40944603
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 11754780

Frequently Asked Questions

What is the IUPAC name of CID 159815409?
The IUPAC name of CID 159815409 (CID 159815409) is not available.
What is the SMILES notation for CID 159815409?
The canonical SMILES for CID 159815409 is CCc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1.[B]COC(=O)CNC(=O)C1CCSCCN1C(=O)CCC(=O)O.[B]COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CCSCCN1C(=O)OC(C)(C)C.[B]COC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of CID 159815409?
The InChIKey is CGENXAOFKQSHJO-UVRGCSPGSA-N. The full InChI is InChI=1S/C28H32BCl2N3O6S.C22H23BCl2N2O5.C15H13Cl2NO.C13H19BN2O6S/c1-28(2,3)40-27(38)34-12-14-41-13-11-22(34)24(35)33-21(26(37)39-16-29)15-17-7-9-18(10-8-17)32-25(36)23-19(30)5-4-6-20(23)31;1-22(2,3)32-21(30)27-17(20(29)31-12-23)11-13-7-9-14(10-8-13)26-19(28)18-15(24)5-4-6-16(18)25;1-2-10-6-8-11(9-7-10)18-15(19)14-12(16)4-3-5-13(14)17;14-8-22-12(20)7-15-13(21)9-3-5-23-6-4-16(9)10(17)1-2-11(18)19/h4-10,21-22H,11-16H2,1-3H3,(H,32,36)(H,33,35);4-10,17H,11-12H2,1-3H3,(H,26,28)(H,27,30);3-9H,2H2,1H3,(H,18,19);9H,1-8H2,(H,15,21)(H,18,19)/t21-,22?;17-;;/m00../s1.
What are the key properties of CID 159815409?
CID 159815409 has a molecular weight of 1733.88 g/mol, XLogP of 12.81, 25 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159815409 is sourced from PubChem (CID 159815409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).