[(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(isoquinolin-5-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate

C24H30N6O6S — CID 67761319

IUPAC[(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(isoquinolin-5-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate
SMILESC[C@@H]1CCN(C(=O)[C@H](CCCNc2ncc[nH]2)NS(=O)(=O)c2cccc3cnccc23)[C@H](OC(=O)O)C1
InChIInChI=1S/C24H30N6O6S/c1-16-8-13-30(21(14-16)36-24(32)33)22(31)19(5-3-9-26-23-27-11-12-28-23)29-37(34,35)20-6-2-4-17-15-25-10-7-18(17)20/h2,4,6-7,10-12,15-16,19,21,29H,3,5,8-9,13-14H2,1H3,(H,32,33)(H2,26,27,28)/t16-,19+,21-/m1/s1
InChIKeyHMPVMXAOGAXMKY-LKUPVBHCSA-N
MW530.61 g/mol
LogP2.78
Rot. Bonds10

About [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(isoquinolin-5-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate

[(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(isoquinolin-5-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate (PubChem CID 67761319) has the molecular formula C24H30N6O6S and a molecular weight of 530.61 g/mol. Its IUPAC name is [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(isoquinolin-5-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(isoquinolin-5-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate
PubChem CID67761319
Molecular FormulaC24H30N6O6S
Molecular Weight530.61 g/mol
Exact Mass530.19
IUPAC Name[(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(isoquinolin-5-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate
SMILESC[C@@H]1CCN(C(=O)[C@H](CCCNc2ncc[nH]2)NS(=O)(=O)c2cccc3cnccc23)[C@H](OC(=O)O)C1
InChIInChI=1S/C24H30N6O6S/c1-16-8-13-30(21(14-16)36-24(32)33)22(31)19(5-3-9-26-23-27-11-12-28-23)29-37(34,35)20-6-2-4-17-15-25-10-7-18(17)20/h2,4,6-7,10-12,15-16,19,21,29H,3,5,8-9,13-14H2,1H3,(H,32,33)(H2,26,27,28)/t16-,19+,21-/m1/s1
InChIKeyHMPVMXAOGAXMKY-LKUPVBHCSA-N
XLogP2.78
TPSA166.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(isoquinolin-5-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate?
The IUPAC name of [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(isoquinolin-5-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate (CID 67761319) is [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(isoquinolin-5-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(isoquinolin-5-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate?
The canonical SMILES for [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(isoquinolin-5-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate is C[C@@H]1CCN(C(=O)[C@H](CCCNc2ncc[nH]2)NS(=O)(=O)c2cccc3cnccc23)[C@H](OC(=O)O)C1.
What is the InChIKey of [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(isoquinolin-5-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate?
The InChIKey is HMPVMXAOGAXMKY-LKUPVBHCSA-N. The full InChI is InChI=1S/C24H30N6O6S/c1-16-8-13-30(21(14-16)36-24(32)33)22(31)19(5-3-9-26-23-27-11-12-28-23)29-37(34,35)20-6-2-4-17-15-25-10-7-18(17)20/h2,4,6-7,10-12,15-16,19,21,29H,3,5,8-9,13-14H2,1H3,(H,32,33)(H2,26,27,28)/t16-,19+,21-/m1/s1.
What are the key properties of [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(isoquinolin-5-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate?
[(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(isoquinolin-5-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate has a molecular weight of 530.61 g/mol, XLogP of 2.78, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-1-[(2S)-5-(1H-imidazol-2-ylamino)-2-(isoquinolin-5-ylsulfonylamino)pentanoyl]-4-methylpiperidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 67761319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).