[4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate

C26H38N4O6S — CID 90048292

IUPAC[4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate
SMILESCOCCN(CC1CC1C)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)COC)cc(OS(C)(=O)=O)n1
InChIInChI=1S/C26H38N4O6S/c1-18-12-21(18)16-30(10-11-34-2)24-14-20(15-25(29-24)36-37(4,32)33)26(31)28-23(22(27)17-35-3)13-19-8-6-5-7-9-19/h5-9,14-15,18,21-23H,10-13,16-17,27H2,1-4H3,(H,28,31)/t18?,21?,22?,23-/m0/s1
InChIKeyHHIDSCXRRNCODE-FTVZZTLYSA-N
MW534.68 g/mol
LogP1.84
Rot. Bonds15

About [4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate

[4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate (PubChem CID 90048292) has the molecular formula C26H38N4O6S and a molecular weight of 534.68 g/mol. Its IUPAC name is [4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate
PubChem CID90048292
Molecular FormulaC26H38N4O6S
Molecular Weight534.68 g/mol
Exact Mass534.25
IUPAC Name[4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate
SMILESCOCCN(CC1CC1C)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)COC)cc(OS(C)(=O)=O)n1
InChIInChI=1S/C26H38N4O6S/c1-18-12-21(18)16-30(10-11-34-2)24-14-20(15-25(29-24)36-37(4,32)33)26(31)28-23(22(27)17-35-3)13-19-8-6-5-7-9-19/h5-9,14-15,18,21-23H,10-13,16-17,27H2,1-4H3,(H,28,31)/t18?,21?,22?,23-/m0/s1
InChIKeyHHIDSCXRRNCODE-FTVZZTLYSA-N
XLogP1.84
TPSA133.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate?
The IUPAC name of [4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate (CID 90048292) is [4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate.
What is the SMILES notation for [4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate?
The canonical SMILES for [4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate is COCCN(CC1CC1C)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(N)COC)cc(OS(C)(=O)=O)n1.
What is the InChIKey of [4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate?
The InChIKey is HHIDSCXRRNCODE-FTVZZTLYSA-N. The full InChI is InChI=1S/C26H38N4O6S/c1-18-12-21(18)16-30(10-11-34-2)24-14-20(15-25(29-24)36-37(4,32)33)26(31)28-23(22(27)17-35-3)13-19-8-6-5-7-9-19/h5-9,14-15,18,21-23H,10-13,16-17,27H2,1-4H3,(H,28,31)/t18?,21?,22?,23-/m0/s1.
What are the key properties of [4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate?
[4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate has a molecular weight of 534.68 g/mol, XLogP of 1.84, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-3-amino-4-methoxy-1-phenylbutan-2-yl]carbamoyl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl] methanesulfonate is sourced from PubChem (CID 90048292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).