ethyl (2S)-2-[(4-aminobenzoyl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate

C29H33N5O5S — CID 11813739

IUPACethyl (2S)-2-[(4-aminobenzoyl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(C(=O)c1ccc(N)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C29H33N5O5S/c1-5-39-29(36)27(16-19(2)3)34(28(35)22-8-10-23(30)11-9-22)40(37,38)24-12-6-21(7-13-24)18-33-20(4)32-25-17-31-15-14-26(25)33/h6-15,17,19,27H,5,16,18,30H2,1-4H3/t27-/m0/s1
InChIKeyUMZWJBAJRVUGHT-MHZLTWQESA-N
MW563.68 g/mol
LogP4.18
Rot. Bonds10

About ethyl (2S)-2-[(4-aminobenzoyl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate

ethyl (2S)-2-[(4-aminobenzoyl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate (PubChem CID 11813739) has the molecular formula C29H33N5O5S and a molecular weight of 563.68 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-aminobenzoyl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-aminobenzoyl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate
PubChem CID11813739
Molecular FormulaC29H33N5O5S
Molecular Weight563.68 g/mol
Exact Mass563.22
IUPAC Nameethyl (2S)-2-[(4-aminobenzoyl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(C(=O)c1ccc(N)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C29H33N5O5S/c1-5-39-29(36)27(16-19(2)3)34(28(35)22-8-10-23(30)11-9-22)40(37,38)24-12-6-21(7-13-24)18-33-20(4)32-25-17-31-15-14-26(25)33/h6-15,17,19,27H,5,16,18,30H2,1-4H3/t27-/m0/s1
InChIKeyUMZWJBAJRVUGHT-MHZLTWQESA-N
XLogP4.18
TPSA137.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-aminobenzoyl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[(4-aminobenzoyl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate (CID 11813739) is ethyl (2S)-2-[(4-aminobenzoyl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[(4-aminobenzoyl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[(4-aminobenzoyl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)N(C(=O)c1ccc(N)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1.
What is the InChIKey of ethyl (2S)-2-[(4-aminobenzoyl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
The InChIKey is UMZWJBAJRVUGHT-MHZLTWQESA-N. The full InChI is InChI=1S/C29H33N5O5S/c1-5-39-29(36)27(16-19(2)3)34(28(35)22-8-10-23(30)11-9-22)40(37,38)24-12-6-21(7-13-24)18-33-20(4)32-25-17-31-15-14-26(25)33/h6-15,17,19,27H,5,16,18,30H2,1-4H3/t27-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-aminobenzoyl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
ethyl (2S)-2-[(4-aminobenzoyl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate has a molecular weight of 563.68 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-aminobenzoyl)-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 11813739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).