1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

C21H33N5O4S — CID 59075490

IUPAC1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=C)[C@@H](CO)NS(=O)(=O)CCCC)cc1
InChIInChI=1S/C21H33N5O4S/c1-3-4-12-31(29,30)25-18(14-27)15(2)26-11-5-6-19(26)21(28)24-13-16-7-9-17(10-8-16)20(22)23/h7-10,18-19,25,27H,2-6,11-14H2,1H3,(H3,22,23)(H,24,28)/t18-,19?/m1/s1
InChIKeyPWIPCDGCXGPLDR-MRTLOADZSA-N
MW451.59 g/mol
LogP0.65
Rot. Bonds12

About 1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 59075490) has the molecular formula C21H33N5O4S and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID59075490
Molecular FormulaC21H33N5O4S
Molecular Weight451.59 g/mol
Exact Mass451.23
IUPAC Name1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=C)[C@@H](CO)NS(=O)(=O)CCCC)cc1
InChIInChI=1S/C21H33N5O4S/c1-3-4-12-31(29,30)25-18(14-27)15(2)26-11-5-6-19(26)21(28)24-13-16-7-9-17(10-8-16)20(22)23/h7-10,18-19,25,27H,2-6,11-14H2,1H3,(H3,22,23)(H,24,28)/t18-,19?/m1/s1
InChIKeyPWIPCDGCXGPLDR-MRTLOADZSA-N
XLogP0.65
TPSA148.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 50.65
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

1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide
CID 21131918
(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-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(ethylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657054
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 59922003
(2S)-1-[(2R)-2-(benzylsulfonylamino)-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10121908
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
CID 71481986
(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-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191
(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657036

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (CID 59075490) is 1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=C)[C@@H](CO)NS(=O)(=O)CCCC)cc1.
What is the InChIKey of 1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is PWIPCDGCXGPLDR-MRTLOADZSA-N. The full InChI is InChI=1S/C21H33N5O4S/c1-3-4-12-31(29,30)25-18(14-27)15(2)26-11-5-6-19(26)21(28)24-13-16-7-9-17(10-8-16)20(22)23/h7-10,18-19,25,27H,2-6,11-14H2,1H3,(H3,22,23)(H,24,28)/t18-,19?/m1/s1.
What are the key properties of 1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 0.65, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(butylsulfonylamino)-4-hydroxybut-1-en-2-yl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59075490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).