4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid

C72H104N8O11 — CID 101356517

IUPAC4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid
SMILESCCCCCCCCCCOc1cc(NC(=O)OCc2ccccc2)nc(NC(=O)c2cc(OCCCCCCCCCC)cc(C(=O)Nc3cc(OCCCCCCCCCC)cc(NC(=O)c4cc(OCCCCCCCCCC)cc(C(=O)O)n4)n3)n2)c1
InChIInChI=1S/C72H104N8O11/c1-5-9-13-17-21-25-29-36-42-87-56-46-60(73-61(47-56)69(82)79-66-52-59(90-45-39-32-28-24-20-16-12-8-4)53-67(76-66)80-72(86)91-54-55-40-34-33-35-41-55)68(81)77-64-50-58(89-44-38-31-27-23-19-15-11-7-3)51-65(75-64)78-70(83)62-48-57(49-63(74-62)71(84)85)88-43-37-30-26-22-18-14-10-6-2/h33-35,40-41,46-53H,5-32,36-39,42-45,54H2,1-4H3,(H,84,85)(H2,75,77,78,81,83)(H2,76,79,80,82,86)
InChIKeyBWNKMSBSAXGSIU-UHFFFAOYSA-N
MW1257.67 g/mol
LogP18.55
Rot. Bonds50

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

4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid (PubChem CID 101356517) has the molecular formula C72H104N8O11 and a molecular weight of 1257.67 g/mol. Its IUPAC name is 4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid
PubChem CID101356517
Molecular FormulaC72H104N8O11
Molecular Weight1257.67 g/mol
Exact Mass1256.78
IUPAC Name4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid
SMILESCCCCCCCCCCOc1cc(NC(=O)OCc2ccccc2)nc(NC(=O)c2cc(OCCCCCCCCCC)cc(C(=O)Nc3cc(OCCCCCCCCCC)cc(NC(=O)c4cc(OCCCCCCCCCC)cc(C(=O)O)n4)n3)n2)c1
InChIInChI=1S/C72H104N8O11/c1-5-9-13-17-21-25-29-36-42-87-56-46-60(73-61(47-56)69(82)79-66-52-59(90-45-39-32-28-24-20-16-12-8-4)53-67(76-66)80-72(86)91-54-55-40-34-33-35-41-55)68(81)77-64-50-58(89-44-38-31-27-23-19-15-11-7-3)51-65(75-64)78-70(83)62-48-57(49-63(74-62)71(84)85)88-43-37-30-26-22-18-14-10-6-2/h33-35,40-41,46-53H,5-32,36-39,42-45,54H2,1-4H3,(H,84,85)(H2,75,77,78,81,83)(H2,76,79,80,82,86)
InChIKeyBWNKMSBSAXGSIU-UHFFFAOYSA-N
XLogP18.55
TPSA251.41 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds50
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.67
LogP ≤ 518.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid (CID 101356517) is 4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid is CCCCCCCCCCOc1cc(NC(=O)OCc2ccccc2)nc(NC(=O)c2cc(OCCCCCCCCCC)cc(C(=O)Nc3cc(OCCCCCCCCCC)cc(NC(=O)c4cc(OCCCCCCCCCC)cc(C(=O)O)n4)n3)n2)c1.
What is the InChIKey of 4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is BWNKMSBSAXGSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H104N8O11/c1-5-9-13-17-21-25-29-36-42-87-56-46-60(73-61(47-56)69(82)79-66-52-59(90-45-39-32-28-24-20-16-12-8-4)53-67(76-66)80-72(86)91-54-55-40-34-33-35-41-55)68(81)77-64-50-58(89-44-38-31-27-23-19-15-11-7-3)51-65(75-64)78-70(83)62-48-57(49-63(74-62)71(84)85)88-43-37-30-26-22-18-14-10-6-2/h33-35,40-41,46-53H,5-32,36-39,42-45,54H2,1-4H3,(H,84,85)(H2,75,77,78,81,83)(H2,76,79,80,82,86).
What are the key properties of 4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid?
4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 1257.67 g/mol, XLogP of 18.55, 50 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-[[4-decoxy-6-(phenylmethoxycarbonylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 101356517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).