(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide

C29H33N5O4S — CID 59922003

IUPAC(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(NS(C)(=O)=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H33N5O4S/c1-39(37,38)33-26(25(21-9-4-2-5-10-21)22-11-6-3-7-12-22)29(36)34-18-8-13-24(34)28(35)32-19-20-14-16-23(17-15-20)27(30)31/h2-7,9-12,14-17,24-26,33H,8,13,18-19H2,1H3,(H3,30,31)(H,32,35)/t24-,26?/m0/s1
InChIKeySJIGBLXECWIEFM-QSAPEBAKSA-N
MW547.68 g/mol
LogP2.33
Rot. Bonds10

About (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 59922003) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID59922003
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(NS(C)(=O)=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H33N5O4S/c1-39(37,38)33-26(25(21-9-4-2-5-10-21)22-11-6-3-7-12-22)29(36)34-18-8-13-24(34)28(35)32-19-20-14-16-23(17-15-20)27(30)31/h2-7,9-12,14-17,24-26,33H,8,13,18-19H2,1H3,(H3,30,31)(H,32,35)/t24-,26?/m0/s1
InChIKeySJIGBLXECWIEFM-QSAPEBAKSA-N
XLogP2.33
TPSA145.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 52.33
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)-1-[(2R)-2-(benzylsulfonylamino)-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10121908
(2S)-1-[(2R)-2-acetamido-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 10164556
(2S)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 10995244
(2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 46905279
1-[2-(benzylsulfonylamino)-3-hydroxypropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 21131935
(2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 59921987
N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23516813
(2S)-N-[(5-carbamimidoylfuran-3-yl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
CID 11006040
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
(2S)-1-(2-benzamido-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 174657036
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
(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)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide (CID 59922003) is (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(NS(C)(=O)=O)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is SJIGBLXECWIEFM-QSAPEBAKSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-39(37,38)33-26(25(21-9-4-2-5-10-21)22-11-6-3-7-12-22)29(36)34-18-8-13-24(34)28(35)32-19-20-14-16-23(17-15-20)27(30)31/h2-7,9-12,14-17,24-26,33H,8,13,18-19H2,1H3,(H3,30,31)(H,32,35)/t24-,26?/m0/s1.
What are the key properties of (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 2.33, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59922003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).