(2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide

C28H34N6O3S — CID 10962526

IUPAC(2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide
SMILESCc1nc2cnccc2n1Cc1ccc(S(=O)(=O)N(C)[C@@H](CC(C)C)C(=O)NCc2cccc(N)c2)cc1
InChIInChI=1S/C28H34N6O3S/c1-19(2)14-27(28(35)31-16-22-6-5-7-23(29)15-22)33(4)38(36,37)24-10-8-21(9-11-24)18-34-20(3)32-25-17-30-13-12-26(25)34/h5-13,15,17,19,27H,14,16,18,29H2,1-4H3,(H,31,35)/t27-/m0/s1
InChIKeyPAIZHANROKZDOM-MHZLTWQESA-N
MW534.69 g/mol
LogP3.72
Rot. Bonds10

About (2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide

(2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide (PubChem CID 10962526) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is (2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide
PubChem CID10962526
Molecular FormulaC28H34N6O3S
Molecular Weight534.69 g/mol
Exact Mass534.24
IUPAC Name(2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide
SMILESCc1nc2cnccc2n1Cc1ccc(S(=O)(=O)N(C)[C@@H](CC(C)C)C(=O)NCc2cccc(N)c2)cc1
InChIInChI=1S/C28H34N6O3S/c1-19(2)14-27(28(35)31-16-22-6-5-7-23(29)15-22)33(4)38(36,37)24-10-8-21(9-11-24)18-34-20(3)32-25-17-30-13-12-26(25)34/h5-13,15,17,19,27H,14,16,18,29H2,1-4H3,(H,31,35)/t27-/m0/s1
InChIKeyPAIZHANROKZDOM-MHZLTWQESA-N
XLogP3.72
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide?
The IUPAC name of (2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide (CID 10962526) is (2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide.
What is the SMILES notation for (2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide?
The canonical SMILES for (2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide is Cc1nc2cnccc2n1Cc1ccc(S(=O)(=O)N(C)[C@@H](CC(C)C)C(=O)NCc2cccc(N)c2)cc1.
What is the InChIKey of (2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide?
The InChIKey is PAIZHANROKZDOM-MHZLTWQESA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-19(2)14-27(28(35)31-16-22-6-5-7-23(29)15-22)33(4)38(36,37)24-10-8-21(9-11-24)18-34-20(3)32-25-17-30-13-12-26(25)34/h5-13,15,17,19,27H,14,16,18,29H2,1-4H3,(H,31,35)/t27-/m0/s1.
What are the key properties of (2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide?
(2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide has a molecular weight of 534.69 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-aminophenyl)methyl]-4-methyl-2-[methyl-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide is sourced from PubChem (CID 10962526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).