N-(4-carbamimidoylphenyl)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C28H37N5O4S — CID 67664641

IUPACN-(4-carbamimidoylphenyl)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(N(C)C(=O)C2CC3CCCCC3N2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)CC)cc1
InChIInChI=1S/C28H37N5O4S/c1-3-38(36,37)31-23(17-19-9-5-4-6-10-19)27(34)33-24-12-8-7-11-21(24)18-25(33)28(35)32(2)22-15-13-20(14-16-22)26(29)30/h4-6,9-10,13-16,21,23-25,31H,3,7-8,11-12,17-18H2,1-2H3,(H3,29,30)/t21?,23-,24?,25?/m1/s1
InChIKeyXGCRFLJLMRORFV-FCGQFZHESA-N
MW539.70 g/mol
LogP2.64
Rot. Bonds9

About N-(4-carbamimidoylphenyl)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

N-(4-carbamimidoylphenyl)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 67664641) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is N-(4-carbamimidoylphenyl)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound NameN-(4-carbamimidoylphenyl)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID67664641
Molecular FormulaC28H37N5O4S
Molecular Weight539.70 g/mol
Exact Mass539.26
IUPAC NameN-(4-carbamimidoylphenyl)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(N(C)C(=O)C2CC3CCCCC3N2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)CC)cc1
InChIInChI=1S/C28H37N5O4S/c1-3-38(36,37)31-23(17-19-9-5-4-6-10-19)27(34)33-24-12-8-7-11-21(24)18-25(33)28(35)32(2)22-15-13-20(14-16-22)26(29)30/h4-6,9-10,13-16,21,23-25,31H,3,7-8,11-12,17-18H2,1-2H3,(H3,29,30)/t21?,23-,24?,25?/m1/s1
InChIKeyXGCRFLJLMRORFV-FCGQFZHESA-N
XLogP2.64
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-carbamimidoylphenyl)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of N-(4-carbamimidoylphenyl)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 67664641) is N-(4-carbamimidoylphenyl)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for N-(4-carbamimidoylphenyl)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for N-(4-carbamimidoylphenyl)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is [H]/N=C(\N)c1ccc(N(C)C(=O)C2CC3CCCCC3N2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)CC)cc1.
What is the InChIKey of N-(4-carbamimidoylphenyl)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is XGCRFLJLMRORFV-FCGQFZHESA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-3-38(36,37)31-23(17-19-9-5-4-6-10-19)27(34)33-24-12-8-7-11-21(24)18-25(33)28(35)32(2)22-15-13-20(14-16-22)26(29)30/h4-6,9-10,13-16,21,23-25,31H,3,7-8,11-12,17-18H2,1-2H3,(H3,29,30)/t21?,23-,24?,25?/m1/s1.
What are the key properties of N-(4-carbamimidoylphenyl)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
N-(4-carbamimidoylphenyl)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 539.70 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamimidoylphenyl)-1-[(2R)-2-(ethylsulfonylamino)-3-phenylpropanoyl]-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 67664641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).