methyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate

C53H66N8O9 — CID 11251650

IUPACmethyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate
SMILESCCCCCCCCCCOc1cc(C(=O)Nc2cccc(NC(=O)OCc3ccccc3)n2)nc(C(=O)Nc2cccc(NC(=O)c3cc(OCCCCCCCCCC)cc(C(=O)OC)n3)n2)c1
InChIInChI=1S/C53H66N8O9/c1-4-6-8-10-12-14-16-21-31-68-39-33-41(54-42(34-39)50(63)60-47-29-24-30-48(57-47)61-53(66)70-37-38-25-19-18-20-26-38)49(62)58-45-27-23-28-46(56-45)59-51(64)43-35-40(36-44(55-43)52(65)67-3)69-32-22-17-15-13-11-9-7-5-2/h18-20,23-30,33-36H,4-17,21-22,31-32,37H2,1-3H3,(H2,56,58,59,62,64)(H2,57,60,61,63,66)
InChIKeyHZLLPBIQHFLISS-UHFFFAOYSA-N
MW959.16 g/mol
LogP11.60
Rot. Bonds30

About methyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate

methyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate (PubChem CID 11251650) has the molecular formula C53H66N8O9 and a molecular weight of 959.16 g/mol. Its IUPAC name is methyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate
PubChem CID11251650
Molecular FormulaC53H66N8O9
Molecular Weight959.16 g/mol
Exact Mass958.50
IUPAC Namemethyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate
SMILESCCCCCCCCCCOc1cc(C(=O)Nc2cccc(NC(=O)OCc3ccccc3)n2)nc(C(=O)Nc2cccc(NC(=O)c3cc(OCCCCCCCCCC)cc(C(=O)OC)n3)n2)c1
InChIInChI=1S/C53H66N8O9/c1-4-6-8-10-12-14-16-21-31-68-39-33-41(54-42(34-39)50(63)60-47-29-24-30-48(57-47)61-53(66)70-37-38-25-19-18-20-26-38)49(62)58-45-27-23-28-46(56-45)59-51(64)43-35-40(36-44(55-43)52(65)67-3)69-32-22-17-15-13-11-9-7-5-2/h18-20,23-30,33-36H,4-17,21-22,31-32,37H2,1-3H3,(H2,56,58,59,62,64)(H2,57,60,61,63,66)
InChIKeyHZLLPBIQHFLISS-UHFFFAOYSA-N
XLogP11.60
TPSA221.95 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.16
LogP ≤ 511.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate?
The IUPAC name of methyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate (CID 11251650) is methyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate is CCCCCCCCCCOc1cc(C(=O)Nc2cccc(NC(=O)OCc3ccccc3)n2)nc(C(=O)Nc2cccc(NC(=O)c3cc(OCCCCCCCCCC)cc(C(=O)OC)n3)n2)c1.
What is the InChIKey of methyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate?
The InChIKey is HZLLPBIQHFLISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66N8O9/c1-4-6-8-10-12-14-16-21-31-68-39-33-41(54-42(34-39)50(63)60-47-29-24-30-48(57-47)61-53(66)70-37-38-25-19-18-20-26-38)49(62)58-45-27-23-28-46(56-45)59-51(64)43-35-40(36-44(55-43)52(65)67-3)69-32-22-17-15-13-11-9-7-5-2/h18-20,23-30,33-36H,4-17,21-22,31-32,37H2,1-3H3,(H2,56,58,59,62,64)(H2,57,60,61,63,66).
What are the key properties of methyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate?
methyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate has a molecular weight of 959.16 g/mol, XLogP of 11.60, 30 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-decoxy-6-[[6-[[4-decoxy-6-[[6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 11251650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).