2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate

C44H54N7O12PS2 — CID 121255515

IUPAC2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate
SMILESCOc1cc(Nc2cc(Oc3ccc(N(C(N)=O)c4cc(C(C)(C)C)cc(N(CCOP(=O)(O)O)S(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCS(=O)CC1
InChIInChI=1S/C44H54N7O12PS2/c1-44(2,3)29-25-36(50(66(6,58)59)19-22-62-64(54,55)56)41(61-5)37(26-29)51(43(45)53)35-13-14-38(33-10-8-7-9-32(33)35)63-31-15-16-46-40(28-31)48-30-11-12-34(39(27-30)60-4)42(52)47-17-18-49-20-23-65(57)24-21-49/h7-16,25-28H,17-24H2,1-6H3,(H2,45,53)(H,46,48)(H,47,52)(H2,54,55,56)
InChIKeyWZLHEQIRGOLNFN-UHFFFAOYSA-N
MW968.06 g/mol
LogP5.97
Rot. Bonds18

About 2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate

2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate (PubChem CID 121255515) has the molecular formula C44H54N7O12PS2 and a molecular weight of 968.06 g/mol. Its IUPAC name is 2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate
PubChem CID121255515
Molecular FormulaC44H54N7O12PS2
Molecular Weight968.06 g/mol
Exact Mass967.30
IUPAC Name2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate
SMILESCOc1cc(Nc2cc(Oc3ccc(N(C(N)=O)c4cc(C(C)(C)C)cc(N(CCOP(=O)(O)O)S(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCS(=O)CC1
InChIInChI=1S/C44H54N7O12PS2/c1-44(2,3)29-25-36(50(66(6,58)59)19-22-62-64(54,55)56)41(61-5)37(26-29)51(43(45)53)35-13-14-38(33-10-8-7-9-32(33)35)63-31-15-16-46-40(28-31)48-30-11-12-34(39(27-30)60-4)42(52)47-17-18-49-20-23-65(57)24-21-49/h7-16,25-28H,17-24H2,1-6H3,(H2,45,53)(H,46,48)(H,47,52)(H2,54,55,56)
InChIKeyWZLHEQIRGOLNFN-UHFFFAOYSA-N
XLogP5.97
TPSA252.49 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.06
LogP ≤ 55.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate (CID 121255515) is 2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate is COc1cc(Nc2cc(Oc3ccc(N(C(N)=O)c4cc(C(C)(C)C)cc(N(CCOP(=O)(O)O)S(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCCN1CCS(=O)CC1.
What is the InChIKey of 2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate?
The InChIKey is WZLHEQIRGOLNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N7O12PS2/c1-44(2,3)29-25-36(50(66(6,58)59)19-22-62-64(54,55)56)41(61-5)37(26-29)51(43(45)53)35-13-14-38(33-10-8-7-9-32(33)35)63-31-15-16-46-40(28-31)48-30-11-12-34(39(27-30)60-4)42(52)47-17-18-49-20-23-65(57)24-21-49/h7-16,25-28H,17-24H2,1-6H3,(H2,45,53)(H,46,48)(H,47,52)(H2,54,55,56).
What are the key properties of 2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate?
2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate has a molecular weight of 968.06 g/mol, XLogP of 5.97, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-3-[carbamoyl-[4-[[2-[3-methoxy-4-[2-(1-oxo-1,4-thiazinan-4-yl)ethylcarbamoyl]anilino]-4-pyridinyl]oxy]naphthalen-1-yl]amino]-2-methoxy-N-methylsulfonylanilino]ethyl dihydrogen phosphate is sourced from PubChem (CID 121255515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).