2-[2-[(3-carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid

C28H30N4O7 — CID 71660643

IUPAC2-[2-[(3-carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C28H30N4O7/c1-28(2,3)21(14-33)31-25(35)16-8-9-18(20(13-16)27(37)38)19-10-11-22(39-4)32-23(19)26(36)30-17-7-5-6-15(12-17)24(29)34/h5-13,21,33H,14H2,1-4H3,(H2,29,34)(H,30,36)(H,31,35)(H,37,38)/t21-/m1/s1
InChIKeyQOJVSMMGUMUYEI-OAQYLSRUSA-N
MW534.57 g/mol
LogP2.94
Rot. Bonds9

About 2-[2-[(3-carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid

2-[2-[(3-carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid (PubChem CID 71660643) has the molecular formula C28H30N4O7 and a molecular weight of 534.57 g/mol. Its IUPAC name is 2-[2-[(3-carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(3-carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
PubChem CID71660643
Molecular FormulaC28H30N4O7
Molecular Weight534.57 g/mol
Exact Mass534.21
IUPAC Name2-[2-[(3-carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)n1
InChIInChI=1S/C28H30N4O7/c1-28(2,3)21(14-33)31-25(35)16-8-9-18(20(13-16)27(37)38)19-10-11-22(39-4)32-23(19)26(36)30-17-7-5-6-15(12-17)24(29)34/h5-13,21,33H,14H2,1-4H3,(H2,29,34)(H,30,36)(H,31,35)(H,37,38)/t21-/m1/s1
InChIKeyQOJVSMMGUMUYEI-OAQYLSRUSA-N
XLogP2.94
TPSA180.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-[(3-carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid (CID 71660643) is 2-[2-[(3-carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-[(3-carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[(3-carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid is COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)O)c(C(=O)Nc2cccc(C(N)=O)c2)n1.
What is the InChIKey of 2-[2-[(3-carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The InChIKey is QOJVSMMGUMUYEI-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H30N4O7/c1-28(2,3)21(14-33)31-25(35)16-8-9-18(20(13-16)27(37)38)19-10-11-22(39-4)32-23(19)26(36)30-17-7-5-6-15(12-17)24(29)34/h5-13,21,33H,14H2,1-4H3,(H2,29,34)(H,30,36)(H,31,35)(H,37,38)/t21-/m1/s1.
What are the key properties of 2-[2-[(3-carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
2-[2-[(3-carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid has a molecular weight of 534.57 g/mol, XLogP of 2.94, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-carbamoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 71660643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).