(2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide

C27H30N4O3S — CID 155144843

IUPAC(2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CCCN2CCCC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C27H30N4O3S/c28-26(29)20-16-23(35-18-20)17-30-27(33)24-8-4-14-31(24)15-5-9-25(32)19-10-12-22(13-11-19)34-21-6-2-1-3-7-21/h1-3,6-7,10-13,16,18,24H,4-5,8-9,14-15,17H2,(H3,28,29)(H,30,33)/t24-/m0/s1
InChIKeyQINJUTMZZYIIDW-DEOSSOPVSA-N
MW490.63 g/mol
LogP4.57
Rot. Bonds11

About (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide (PubChem CID 155144843) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide
PubChem CID155144843
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name(2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CCCN2CCCC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C27H30N4O3S/c28-26(29)20-16-23(35-18-20)17-30-27(33)24-8-4-14-31(24)15-5-9-25(32)19-10-12-22(13-11-19)34-21-6-2-1-3-7-21/h1-3,6-7,10-13,16,18,24H,4-5,8-9,14-15,17H2,(H3,28,29)(H,30,33)/t24-/m0/s1
InChIKeyQINJUTMZZYIIDW-DEOSSOPVSA-N
XLogP4.57
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.57
H-Bond Donors ≤ 53
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

(2R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(N-formyl-4-phenoxyanilino)acetyl]pyrrolidine-2-carboxamide
CID 162515502
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane
CID 163225997
(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]-4-oxo-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 167395676
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-ethoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 167395716
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-propoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 167395693
(1S,3S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155144724
(1R,3R,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 158052450
(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
(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 158774933
(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
(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 (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide (CID 155144843) is (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CCCN2CCCC(=O)c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide?
The InChIKey is QINJUTMZZYIIDW-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N4O3S/c28-26(29)20-16-23(35-18-20)17-30-27(33)24-8-4-14-31(24)15-5-9-25(32)19-10-12-22(13-11-19)34-21-6-2-1-3-7-21/h1-3,6-7,10-13,16,18,24H,4-5,8-9,14-15,17H2,(H3,28,29)(H,30,33)/t24-/m0/s1.
What are the key properties of (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[4-oxo-4-(4-phenoxyphenyl)butyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155144843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).