1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

C23H29N5O5S — CID 21131935

IUPAC1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C23H29N5O5S/c24-21(25)18-10-8-16(9-11-18)13-26-22(30)20-7-4-12-28(20)23(31)19(14-29)27-34(32,33)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19-20,27,29H,4,7,12-15H2,(H3,24,25)(H,26,30)
InChIKeyBCXSNIMTARZGHJ-UHFFFAOYSA-N
MW487.58 g/mol
LogP0.06
Rot. Bonds10

About 1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 21131935) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is 1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID21131935
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Name1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C23H29N5O5S/c24-21(25)18-10-8-16(9-11-18)13-26-22(30)20-7-4-12-28(20)23(31)19(14-29)27-34(32,33)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19-20,27,29H,4,7,12-15H2,(H3,24,25)(H,26,30)
InChIKeyBCXSNIMTARZGHJ-UHFFFAOYSA-N
XLogP0.06
TPSA165.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 50.06
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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Related Compounds

(2S)-1-[(2R)-2-(benzylsulfonylamino)-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10121908
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 56666744
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidine-2-carboxamide
CID 71482840
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 59922003
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 54006375
1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 59075490
(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657036
acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 157336132
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
(2S)-1-[(2R)-2-acetamido-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10164556
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (CID 21131935) is 1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is BCXSNIMTARZGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c24-21(25)18-10-8-16(9-11-18)13-26-22(30)20-7-4-12-28(20)23(31)19(14-29)27-34(32,33)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19-20,27,29H,4,7,12-15H2,(H3,24,25)(H,26,30).
What are the key properties of 1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 0.06, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 21131935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).