N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide

C24H37N5O5S — CID 135718553

IUPACN-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)C(CC2CCCCC2)NS(=O)(=O)CC)cc1O
InChIInChI=1S/C24H37N5O5S/c1-2-35(33,34)28-19(13-16-7-4-3-5-8-16)24(32)29-12-6-9-20(29)23(31)27-15-17-10-11-18(22(25)26)21(30)14-17/h10-11,14,16,19-20,28,30H,2-9,12-13,15H2,1H3,(H3,25,26)(H,27,31)
InChIKeyCAAQVHQCVZJZAF-UHFFFAOYSA-N
MW507.66 g/mol
LogP1.56
Rot. Bonds10

About N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide

N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 135718553) has the molecular formula C24H37N5O5S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
PubChem CID135718553
Molecular FormulaC24H37N5O5S
Molecular Weight507.66 g/mol
Exact Mass507.25
IUPAC NameN-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)C(CC2CCCCC2)NS(=O)(=O)CC)cc1O
InChIInChI=1S/C24H37N5O5S/c1-2-35(33,34)28-19(13-16-7-4-3-5-8-16)24(32)29-12-6-9-20(29)23(31)27-15-17-10-11-18(22(25)26)21(30)14-17/h10-11,14,16,19-20,28,30H,2-9,12-13,15H2,1H3,(H3,25,26)(H,27,31)
InChIKeyCAAQVHQCVZJZAF-UHFFFAOYSA-N
XLogP1.56
TPSA165.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide (CID 135718553) is N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)C(CC2CCCCC2)NS(=O)(=O)CC)cc1O.
What is the InChIKey of N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is CAAQVHQCVZJZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O5S/c1-2-35(33,34)28-19(13-16-7-4-3-5-8-16)24(32)29-12-6-9-20(29)23(31)27-15-17-10-11-18(22(25)26)21(30)14-17/h10-11,14,16,19-20,28,30H,2-9,12-13,15H2,1H3,(H3,25,26)(H,27,31).
What are the key properties of N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide?
N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 507.66 g/mol, XLogP of 1.56, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]-1-[3-cyclohexyl-2-(ethylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135718553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).