(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride

C27H27ClF3N5O4S — CID 158774933

IUPAC(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@H](C(F)(F)F)CN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C27H26F3N5O4S.ClH/c28-27(29,30)18-11-22(26(38)33-12-21-10-17(15-40-21)24(31)32)35(14-18)23(36)13-34-25(37)16-6-8-20(9-7-16)39-19-4-2-1-3-5-19;/h1-10,15,18,22H,11-14H2,(H3,31,32)(H,33,38)(H,34,37);1H/t18-,22-;/m0./s1
InChIKeyJEFFXRRUQVPMAD-COBSGTNCSA-N
MW610.06 g/mol
LogP4.07
Rot. Bonds9

About (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride

(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 158774933) has the molecular formula C27H27ClF3N5O4S and a molecular weight of 610.06 g/mol. Its IUPAC name is (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID158774933
Molecular FormulaC27H27ClF3N5O4S
Molecular Weight610.06 g/mol
Exact Mass609.14
IUPAC Name(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@H](C(F)(F)F)CN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C27H26F3N5O4S.ClH/c28-27(29,30)18-11-22(26(38)33-12-21-10-17(15-40-21)24(31)32)35(14-18)23(36)13-34-25(37)16-6-8-20(9-7-16)39-19-4-2-1-3-5-19;/h1-10,15,18,22H,11-14H2,(H3,31,32)(H,33,38)(H,34,37);1H/t18-,22-;/m0./s1
InChIKeyJEFFXRRUQVPMAD-COBSGTNCSA-N
XLogP4.07
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.06
LogP ≤ 54.07
H-Bond Donors ≤ 54
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

(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(difluoromethoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 163226634
(4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-3-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxamide
CID 162515494
(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2-methylphenoxy)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 159761305
N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-oxo-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 167395676
(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-4-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 169199035
(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
(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
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide;difluoro(nitroso)methane;ethane;2-methylpropane
CID 163225997
(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
N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[(4-phenoxybenzoyl)amino]acetyl]-7-azabicyclo[2.2.1]heptane-1-carboxamide;hydrochloride
CID 163225066
(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163225712

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride (CID 158774933) is (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@H](C(F)(F)F)CN2C(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is JEFFXRRUQVPMAD-COBSGTNCSA-N. The full InChI is InChI=1S/C27H26F3N5O4S.ClH/c28-27(29,30)18-11-22(26(38)33-12-21-10-17(15-40-21)24(31)32)35(14-18)23(36)13-34-25(37)16-6-8-20(9-7-16)39-19-4-2-1-3-5-19;/h1-10,15,18,22H,11-14H2,(H3,31,32)(H,33,38)(H,34,37);1H/t18-,22-;/m0./s1.
What are the key properties of (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 610.06 g/mol, XLogP of 4.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-[(4-phenoxybenzoyl)amino]acetyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 158774933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).