(2S,4R)-1-[(2R)-2-amino-3-piperidin-3-ylpropanoyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide

C26H35ClN6O3S — CID 59765403

IUPAC(2S,4R)-1-[(2R)-2-amino-3-piperidin-3-ylpropanoyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@H](N)CC2CCCNC2)s1
InChIInChI=1S/C26H35ClN6O3S/c27-18-5-3-16(4-6-18)15-36-19-11-22(25(34)32-13-20-7-8-23(37-20)24(29)30)33(14-19)26(35)21(28)10-17-2-1-9-31-12-17/h3-8,17,19,21-22,31H,1-2,9-15,28H2,(H3,29,30)(H,32,34)/t17?,19-,21-,22+/m1/s1
InChIKeySTDSNFOBWFBXGS-ZVUZXEKFSA-N
MW547.13 g/mol
LogP2.21
Rot. Bonds10

About (2S,4R)-1-[(2R)-2-amino-3-piperidin-3-ylpropanoyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-amino-3-piperidin-3-ylpropanoyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide (PubChem CID 59765403) has the molecular formula C26H35ClN6O3S and a molecular weight of 547.13 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-amino-3-piperidin-3-ylpropanoyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-amino-3-piperidin-3-ylpropanoyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide
PubChem CID59765403
Molecular FormulaC26H35ClN6O3S
Molecular Weight547.13 g/mol
Exact Mass546.22
IUPAC Name(2S,4R)-1-[(2R)-2-amino-3-piperidin-3-ylpropanoyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@H](N)CC2CCCNC2)s1
InChIInChI=1S/C26H35ClN6O3S/c27-18-5-3-16(4-6-18)15-36-19-11-22(25(34)32-13-20-7-8-23(37-20)24(29)30)33(14-19)26(35)21(28)10-17-2-1-9-31-12-17/h3-8,17,19,21-22,31H,1-2,9-15,28H2,(H3,29,30)(H,32,34)/t17?,19-,21-,22+/m1/s1
InChIKeySTDSNFOBWFBXGS-ZVUZXEKFSA-N
XLogP2.21
TPSA146.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.13
LogP ≤ 52.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-amino-3-piperidin-3-ylpropanoyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-amino-3-piperidin-3-ylpropanoyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide (CID 59765403) is (2S,4R)-1-[(2R)-2-amino-3-piperidin-3-ylpropanoyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-amino-3-piperidin-3-ylpropanoyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-amino-3-piperidin-3-ylpropanoyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@H](N)CC2CCCNC2)s1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-amino-3-piperidin-3-ylpropanoyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide?
The InChIKey is STDSNFOBWFBXGS-ZVUZXEKFSA-N. The full InChI is InChI=1S/C26H35ClN6O3S/c27-18-5-3-16(4-6-18)15-36-19-11-22(25(34)32-13-20-7-8-23(37-20)24(29)30)33(14-19)26(35)21(28)10-17-2-1-9-31-12-17/h3-8,17,19,21-22,31H,1-2,9-15,28H2,(H3,29,30)(H,32,34)/t17?,19-,21-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-amino-3-piperidin-3-ylpropanoyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-amino-3-piperidin-3-ylpropanoyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide has a molecular weight of 547.13 g/mol, XLogP of 2.21, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-amino-3-piperidin-3-ylpropanoyl]-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59765403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).