(2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

C25H33N5O4S — CID 71482414

IUPAC(2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H33N5O4S/c1-25(2,3)19-10-12-20(13-11-19)35(33,34)29-16-22(31)30-14-4-5-21(30)24(32)28-15-17-6-8-18(9-7-17)23(26)27/h6-13,21,29H,4-5,14-16H2,1-3H3,(H3,26,27)(H,28,32)/t21-/m0/s1
InChIKeyLWJWUCGFWQYQEO-NRFANRHFSA-N
MW499.64 g/mol
LogP1.85
Rot. Bonds8

About (2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 71482414) has the molecular formula C25H33N5O4S and a molecular weight of 499.64 g/mol. Its IUPAC name is (2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID71482414
Molecular FormulaC25H33N5O4S
Molecular Weight499.64 g/mol
Exact Mass499.23
IUPAC Name(2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H33N5O4S/c1-25(2,3)19-10-12-20(13-11-19)35(33,34)29-16-22(31)30-14-4-5-21(30)24(32)28-15-17-6-8-18(9-7-17)23(26)27/h6-13,21,29H,4-5,14-16H2,1-3H3,(H3,26,27)(H,28,32)/t21-/m0/s1
InChIKeyLWJWUCGFWQYQEO-NRFANRHFSA-N
XLogP1.85
TPSA145.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 51.85
H-Bond Donors ≤ 54
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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Related Compounds

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide
CID 71481986
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(2-cyclopentylacetyl)pyrrolidine-2-carboxamide
CID 45139988
N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide
CID 75243765
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 45140191
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
1-[2-[(2-amino-2-oxoethyl)amino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide
CID 156851567
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
(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
acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 157336132
tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 174657045
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 54006375

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (CID 71482414) is (2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is LWJWUCGFWQYQEO-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N5O4S/c1-25(2,3)19-10-12-20(13-11-19)35(33,34)29-16-22(31)30-14-4-5-21(30)24(32)28-15-17-6-8-18(9-7-17)23(26)27/h6-13,21,29H,4-5,14-16H2,1-3H3,(H3,26,27)(H,28,32)/t21-/m0/s1.
What are the key properties of (2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 499.64 g/mol, XLogP of 1.85, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(4-tert-butylphenyl)sulfonylamino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71482414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).