2-[2-[[4-(diaminomethyl)phenyl]carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid

C28H33N5O6 — CID 78225538

IUPAC2-[2-[[4-(diaminomethyl)phenyl]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)Nc2ccc(C(N)N)cc2)n1
InChIInChI=1S/C28H33N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,24,34H,14,29-30H2,1-4H3,(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
InChIKeyWIXLHZZZRXOLMU-OAQYLSRUSA-N
MW535.60 g/mol
LogP2.76
Rot. Bonds9

About 2-[2-[[4-(diaminomethyl)phenyl]carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid

2-[2-[[4-(diaminomethyl)phenyl]carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid (PubChem CID 78225538) has the molecular formula C28H33N5O6 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[2-[[4-(diaminomethyl)phenyl]carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[4-(diaminomethyl)phenyl]carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
PubChem CID78225538
Molecular FormulaC28H33N5O6
Molecular Weight535.60 g/mol
Exact Mass535.24
IUPAC Name2-[2-[[4-(diaminomethyl)phenyl]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)Nc2ccc(C(N)N)cc2)n1
InChIInChI=1S/C28H33N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,24,34H,14,29-30H2,1-4H3,(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
InChIKeyWIXLHZZZRXOLMU-OAQYLSRUSA-N
XLogP2.76
TPSA189.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 52.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(diaminomethyl)phenyl]carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-[[4-(diaminomethyl)phenyl]carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid (CID 78225538) is 2-[2-[[4-(diaminomethyl)phenyl]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-[[4-(diaminomethyl)phenyl]carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-[[4-(diaminomethyl)phenyl]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)Nc2ccc(C(N)N)cc2)n1.
What is the InChIKey of 2-[2-[[4-(diaminomethyl)phenyl]carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
The InChIKey is WIXLHZZZRXOLMU-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H33N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,24,34H,14,29-30H2,1-4H3,(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1.
What are the key properties of 2-[2-[[4-(diaminomethyl)phenyl]carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid?
2-[2-[[4-(diaminomethyl)phenyl]carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid has a molecular weight of 535.60 g/mol, XLogP of 2.76, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(diaminomethyl)phenyl]carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 78225538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).