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

C28H39ClN6O5S2 — CID 24857309

IUPAC(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1
InChIInChI=1S/C28H39ClN6O5S2/c1-42(38,39)34-23(8-4-18-10-12-32-13-11-18)28(37)35-16-21(40-17-19-2-5-20(29)6-3-19)14-24(35)27(36)33-15-22-7-9-25(41-22)26(30)31/h2-3,5-7,9,18,21,23-24,32,34H,4,8,10-17H2,1H3,(H3,30,31)(H,33,36)/t21-,23-,24+/m1/s1
InChIKeyQNUCTKQDHCPIEU-JRFVFWCSSA-N
MW639.24 g/mol
LogP2.19
Rot. Bonds13

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

(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 24857309) has the molecular formula C28H39ClN6O5S2 and a molecular weight of 639.24 g/mol. Its IUPAC name is (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID24857309
Molecular FormulaC28H39ClN6O5S2
Molecular Weight639.24 g/mol
Exact Mass638.21
IUPAC Name(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1
InChIInChI=1S/C28H39ClN6O5S2/c1-42(38,39)34-23(8-4-18-10-12-32-13-11-18)28(37)35-16-21(40-17-19-2-5-20(29)6-3-19)14-24(35)27(36)33-15-22-7-9-25(41-22)26(30)31/h2-3,5-7,9,18,21,23-24,32,34H,4,8,10-17H2,1H3,(H3,30,31)(H,33,36)/t21-,23-,24+/m1/s1
InChIKeyQNUCTKQDHCPIEU-JRFVFWCSSA-N
XLogP2.19
TPSA166.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.24
LogP ≤ 52.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 24857309) is (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2C[C@@H](OCc3ccc(Cl)cc3)CN2C(=O)[C@@H](CCC2CCNCC2)NS(C)(=O)=O)s1.
What is the InChIKey of (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is QNUCTKQDHCPIEU-JRFVFWCSSA-N. The full InChI is InChI=1S/C28H39ClN6O5S2/c1-42(38,39)34-23(8-4-18-10-12-32-13-11-18)28(37)35-16-21(40-17-19-2-5-20(29)6-3-19)14-24(35)27(36)33-15-22-7-9-25(41-22)26(30)31/h2-3,5-7,9,18,21,23-24,32,34H,4,8,10-17H2,1H3,(H3,30,31)(H,33,36)/t21-,23-,24+/m1/s1.
What are the key properties of (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 639.24 g/mol, XLogP of 2.19, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(5-carbamimidoylthiophen-2-yl)methyl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24857309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).