2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid

C46H75N11O13P2S2 — CID 178038458

IUPAC2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid
SMILESCC(C)(C)OP(=O)(CCC(=O)NCCCNc1nc(NCCCNC(=O)CCP(=O)(OC(C)(C)C)OC(C)(C)C)c2ncn(CC(=O)N(CCNS(=O)(=O)c3nc4ccccc4s3)CC(=O)O)c2n1)OC(C)(C)C
InChIInChI=1S/C46H75N11O13P2S2/c1-43(2,3)67-71(63,68-44(4,5)6)27-19-34(58)47-21-15-23-49-39-38-40(55-41(54-39)50-24-16-22-48-35(59)20-28-72(64,69-45(7,8)9)70-46(10,11)12)57(31-51-38)29-36(60)56(30-37(61)62)26-25-52-74(65,66)42-53-32-17-13-14-18-33(32)73-42/h13-14,17-18,31,52H,15-16,19-30H2,1-12H3,(H,47,58)(H,48,59)(H,61,62)(H2,49,50,54,55)
InChIKeyXJORKMLRRBGPDT-UHFFFAOYSA-N
MW1116.25 g/mol
LogP6.59
Rot. Bonds29

About 2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid

2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid (PubChem CID 178038458) has the molecular formula C46H75N11O13P2S2 and a molecular weight of 1116.25 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid
PubChem CID178038458
Molecular FormulaC46H75N11O13P2S2
Molecular Weight1116.25 g/mol
Exact Mass1115.45
IUPAC Name2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid
SMILESCC(C)(C)OP(=O)(CCC(=O)NCCCNc1nc(NCCCNC(=O)CCP(=O)(OC(C)(C)C)OC(C)(C)C)c2ncn(CC(=O)N(CCNS(=O)(=O)c3nc4ccccc4s3)CC(=O)O)c2n1)OC(C)(C)C
InChIInChI=1S/C46H75N11O13P2S2/c1-43(2,3)67-71(63,68-44(4,5)6)27-19-34(58)47-21-15-23-49-39-38-40(55-41(54-39)50-24-16-22-48-35(59)20-28-72(64,69-45(7,8)9)70-46(10,11)12)57(31-51-38)29-36(60)56(30-37(61)62)26-25-52-74(65,66)42-53-32-17-13-14-18-33(32)73-42/h13-14,17-18,31,52H,15-16,19-30H2,1-12H3,(H,47,58)(H,48,59)(H,61,62)(H2,49,50,54,55)
InChIKeyXJORKMLRRBGPDT-UHFFFAOYSA-N
XLogP6.59
TPSA313.59 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001116.25
LogP ≤ 56.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid
CID 178038466
2-[2-[2-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]ethylamino]-6-oxo-1H-purin-9-yl]acetic acid
CID 178038530
2-[2-(methylamino)ethyl-[2-[2-(methylamino)-6-(phosphanylamino)purin-9-yl]acetyl]amino]acetic acid
CID 143862992
benzyl N-[9-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-6-yl]carbamate
CID 58354097
2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 11249009
2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]acetic acid
CID 160752179
ethyl 2-[[2-[2-(benzylamino)-6-oxo-1H-purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 135535750
tert-butyl 2-[[2-[2-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethylamino]-6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]amino]acetate
CID 118066461
7-[[2-(benzylamino)-9-(2-methylpropyl)purin-6-yl]amino]-N-hydroxyheptanamide
CID 127026822
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide
CID 56546359
4-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbutanamide
CID 55864180
4-(1,3-benzothiazol-2-yl)-N-[3-(N-ethylanilino)propyl]butanamide
CID 41278298

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid (CID 178038458) is 2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid is CC(C)(C)OP(=O)(CCC(=O)NCCCNc1nc(NCCCNC(=O)CCP(=O)(OC(C)(C)C)OC(C)(C)C)c2ncn(CC(=O)N(CCNS(=O)(=O)c3nc4ccccc4s3)CC(=O)O)c2n1)OC(C)(C)C.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid?
The InChIKey is XJORKMLRRBGPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H75N11O13P2S2/c1-43(2,3)67-71(63,68-44(4,5)6)27-19-34(58)47-21-15-23-49-39-38-40(55-41(54-39)50-24-16-22-48-35(59)20-28-72(64,69-45(7,8)9)70-46(10,11)12)57(31-51-38)29-36(60)56(30-37(61)62)26-25-52-74(65,66)42-53-32-17-13-14-18-33(32)73-42/h13-14,17-18,31,52H,15-16,19-30H2,1-12H3,(H,47,58)(H,48,59)(H,61,62)(H2,49,50,54,55).
What are the key properties of 2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid?
2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid has a molecular weight of 1116.25 g/mol, XLogP of 6.59, 29 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-ylsulfonylamino)ethyl-[2-[2,6-bis[3-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]propylamino]purin-9-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 178038458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).