4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide

C22H29N5O3S — CID 57145882

IUPAC4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NS(C)(=O)=O)cc1
InChIInChI=1S/C22H29N5O3S/c1-31(29,30)26-20(14-16-6-3-2-4-7-16)22(28)27-13-5-8-19(27)15-25-18-11-9-17(10-12-18)21(23)24/h2-4,6-7,9-12,19-20,25-26H,5,8,13-15H2,1H3,(H3,23,24)/t19-,20+/m1/s1
InChIKeyANROEYGBMXOAHR-UXHICEINSA-N
MW443.57 g/mol
LogP1.53
Rot. Bonds9

About 4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide

4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide (PubChem CID 57145882) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide
PubChem CID57145882
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NS(C)(=O)=O)cc1
InChIInChI=1S/C22H29N5O3S/c1-31(29,30)26-20(14-16-6-3-2-4-7-16)22(28)27-13-5-8-19(27)15-25-18-11-9-17(10-12-18)21(23)24/h2-4,6-7,9-12,19-20,25-26H,5,8,13-15H2,1H3,(H3,23,24)/t19-,20+/m1/s1
InChIKeyANROEYGBMXOAHR-UXHICEINSA-N
XLogP1.53
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.53
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

2-Tosylamino-4-phenylbutyryl-4-amidinoanilide
CID 124952
(2R)-N-(4-carbamimidoylphenyl)-2-cyclohexyl-2-[(4-fluorophenyl)sulfonylamino]acetamide
CID 145960477
(2S)-N-(4-carbamimidoylphenyl)-2-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 145960637
(2R)-N-(4-carbamimidoylphenyl)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetamide
CID 145960760
N-(4-carbamimidoylphenyl)-2-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 145960856
N-(4-carbamimidoylphenyl)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetamide
CID 145960913
N-(4-carbamimidoyl-2-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]hexanamide
CID 145961305
N-(4-carbamimidoylphenyl)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 145962449
(2R)-N-(4-carbamimidoylphenyl)-2-cyclohexyl-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 145962472
N-(4-carbamimidoylphenyl)-2-[(4-methylphenyl)sulfonylamino]hexanamide
CID 145962813
N-(4-carbamimidoylphenyl)-3-cyclopentyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 145963222
N-benzyl-2-(4-carbamimidoylanilino)-2-phenylacetamide
CID 155564229

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide?
The IUPAC name of 4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide (CID 57145882) is 4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide?
The canonical SMILES for 4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NS(C)(=O)=O)cc1.
What is the InChIKey of 4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide?
The InChIKey is ANROEYGBMXOAHR-UXHICEINSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-31(29,30)26-20(14-16-6-3-2-4-7-16)22(28)27-13-5-8-19(27)15-25-18-11-9-17(10-12-18)21(23)24/h2-4,6-7,9-12,19-20,25-26H,5,8,13-15H2,1H3,(H3,23,24)/t19-,20+/m1/s1.
What are the key properties of 4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide?
4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide has a molecular weight of 443.57 g/mol, XLogP of 1.53, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]benzenecarboximidamide is sourced from PubChem (CID 57145882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).