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

C29H35N5O4S — CID 11135400

IUPACethyl (2S)-2-[(4-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(Cc1ccc(N)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C29H35N5O4S/c1-5-38-29(35)28(16-20(2)3)34(19-23-6-10-24(30)11-7-23)39(36,37)25-12-8-22(9-13-25)18-33-21(4)32-26-17-31-15-14-27(26)33/h6-15,17,20,28H,5,16,18-19,30H2,1-4H3/t28-/m0/s1
InChIKeyYWMFQJDQBCMKJR-NDEPHWFRSA-N
MW549.70 g/mol
LogP4.54
Rot. Bonds11

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

ethyl (2S)-2-[(4-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate (PubChem CID 11135400) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate
PubChem CID11135400
Molecular FormulaC29H35N5O4S
Molecular Weight549.70 g/mol
Exact Mass549.24
IUPAC Nameethyl (2S)-2-[(4-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(Cc1ccc(N)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C29H35N5O4S/c1-5-38-29(35)28(16-20(2)3)34(19-23-6-10-24(30)11-7-23)39(36,37)25-12-8-22(9-13-25)18-33-21(4)32-26-17-31-15-14-27(26)33/h6-15,17,20,28H,5,16,18-19,30H2,1-4H3/t28-/m0/s1
InChIKeyYWMFQJDQBCMKJR-NDEPHWFRSA-N
XLogP4.54
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[(4-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate (CID 11135400) is ethyl (2S)-2-[(4-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[(4-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[(4-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)N(Cc1ccc(N)cc1)S(=O)(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1.
What is the InChIKey of ethyl (2S)-2-[(4-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
The InChIKey is YWMFQJDQBCMKJR-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-5-38-29(35)28(16-20(2)3)34(19-23-6-10-24(30)11-7-23)39(36,37)25-12-8-22(9-13-25)18-33-21(4)32-26-17-31-15-14-27(26)33/h6-15,17,20,28H,5,16,18-19,30H2,1-4H3/t28-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate?
ethyl (2S)-2-[(4-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate has a molecular weight of 549.70 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-aminophenyl)methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 11135400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).