(2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide

C26H27N5O4S — CID 162515502

IUPAC(2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@H]2CCCN2C(=O)CN(C=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C26H27N5O4S/c27-25(28)18-13-22(36-16-18)14-29-26(34)23-7-4-12-31(23)24(33)15-30(17-32)19-8-10-21(11-9-19)35-20-5-2-1-3-6-20/h1-3,5-6,8-11,13,16-17,23H,4,7,12,14-15H2,(H3,27,28)(H,29,34)/t23-/m1/s1
InChIKeyIOSBVEXSSLVWDT-HSZRJFAPSA-N
MW505.60 g/mol
LogP3.09
Rot. Bonds10

About (2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide

(2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 162515502) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is (2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide
PubChem CID162515502
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC Name(2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@H]2CCCN2C(=O)CN(C=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C26H27N5O4S/c27-25(28)18-13-22(36-16-18)14-29-26(34)23-7-4-12-31(23)24(33)15-30(17-32)19-8-10-21(11-9-19)35-20-5-2-1-3-6-20/h1-3,5-6,8-11,13,16-17,23H,4,7,12,14-15H2,(H3,27,28)(H,29,34)/t23-/m1/s1
InChIKeyIOSBVEXSSLVWDT-HSZRJFAPSA-N
XLogP3.09
TPSA128.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane
CID 163225997
(2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide
CID 155144843
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 167395716
(4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-3-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxamide
CID 162515494
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 167395693
N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-oxo-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 167395676
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 167395656
(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 158774933
(4S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1-oxa-7-azaspiro[3.4]octane-6-carboxamide
CID 163225983
(3S,6S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2,2-difluoro-5-[2-[(4-phenoxybenzoyl)amino]acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 163226237
1-[2-[(4-butylbenzoyl)amino]acetyl]-N-[(4-carbamimidoylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
CID 155144649
(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 163226634

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide (CID 162515502) is (2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@H]2CCCN2C(=O)CN(C=O)c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of (2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is IOSBVEXSSLVWDT-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27N5O4S/c27-25(28)18-13-22(36-16-18)14-29-26(34)23-7-4-12-31(23)24(33)15-30(17-32)19-8-10-21(11-9-19)35-20-5-2-1-3-6-20/h1-3,5-6,8-11,13,16-17,23H,4,7,12,14-15H2,(H3,27,28)(H,29,34)/t23-/m1/s1.
What are the key properties of (2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide?
(2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162515502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).