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

C27H32N6O3S — CID 10907446

IUPAC(2S)-N-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide
SMILESCc1nc2cnccc2n1Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCc2ccc(N)cc2)cc1
InChIInChI=1S/C27H32N6O3S/c1-18(2)14-24(27(34)30-15-20-4-8-22(28)9-5-20)32-37(35,36)23-10-6-21(7-11-23)17-33-19(3)31-25-16-29-13-12-26(25)33/h4-13,16,18,24,32H,14-15,17,28H2,1-3H3,(H,30,34)/t24-/m0/s1
InChIKeyADISYWHBTGIIJN-DEOSSOPVSA-N
MW520.66 g/mol
LogP3.38
Rot. Bonds10

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

(2S)-N-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide (PubChem CID 10907446) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is (2S)-N-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide
PubChem CID10907446
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC Name(2S)-N-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide
SMILESCc1nc2cnccc2n1Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCc2ccc(N)cc2)cc1
InChIInChI=1S/C27H32N6O3S/c1-18(2)14-24(27(34)30-15-20-4-8-22(28)9-5-20)32-37(35,36)23-10-6-21(7-11-23)17-33-19(3)31-25-16-29-13-12-26(25)33/h4-13,16,18,24,32H,14-15,17,28H2,1-3H3,(H,30,34)/t24-/m0/s1
InChIKeyADISYWHBTGIIJN-DEOSSOPVSA-N
XLogP3.38
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (2S)-N-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide?
The IUPAC name of (2S)-N-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide (CID 10907446) is (2S)-N-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide.
What is the SMILES notation for (2S)-N-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide?
The canonical SMILES for (2S)-N-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide is Cc1nc2cnccc2n1Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCc2ccc(N)cc2)cc1.
What is the InChIKey of (2S)-N-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide?
The InChIKey is ADISYWHBTGIIJN-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-18(2)14-24(27(34)30-15-20-4-8-22(28)9-5-20)32-37(35,36)23-10-6-21(7-11-23)17-33-19(3)31-25-16-29-13-12-26(25)33/h4-13,16,18,24,32H,14-15,17,28H2,1-3H3,(H,30,34)/t24-/m0/s1.
What are the key properties of (2S)-N-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide?
(2S)-N-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide has a molecular weight of 520.66 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-aminophenyl)methyl]-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylamino]pentanamide is sourced from PubChem (CID 10907446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).