(2S,4R)-N-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

C35H51ClN6O7S2 — CID 25004149

IUPAC(2S,4R)-N-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCCc1cccs1
InChIInChI=1S/C35H51ClN6O7S2/c1-51(47,48)41-30(12-9-24-13-17-38-18-14-24)35(46)42-22-27(49-23-25-7-10-26(36)11-8-25)21-31(42)33(44)40-29(6-2-3-16-37)32(43)34(45)39-19-15-28-5-4-20-50-28/h4-5,7-8,10-11,20,24,27,29-31,38,41H,2-3,6,9,12-19,21-23,37H2,1H3,(H,39,45)(H,40,44)/t27-,29+,30-,31+/m1/s1
InChIKeyASOIYORKQOFBQM-KWBMWPQYSA-N
MW767.41 g/mol
LogP2.13
Rot. Bonds20

About (2S,4R)-N-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 25004149) has the molecular formula C35H51ClN6O7S2 and a molecular weight of 767.41 g/mol. Its IUPAC name is (2S,4R)-N-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID25004149
Molecular FormulaC35H51ClN6O7S2
Molecular Weight767.41 g/mol
Exact Mass766.29
IUPAC Name(2S,4R)-N-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCCc1cccs1
InChIInChI=1S/C35H51ClN6O7S2/c1-51(47,48)41-30(12-9-24-13-17-38-18-14-24)35(46)42-22-27(49-23-25-7-10-26(36)11-8-25)21-31(42)33(44)40-29(6-2-3-16-37)32(43)34(45)39-19-15-28-5-4-20-50-28/h4-5,7-8,10-11,20,24,27,29-31,38,41H,2-3,6,9,12-19,21-23,37H2,1H3,(H,39,45)(H,40,44)/t27-,29+,30-,31+/m1/s1
InChIKeyASOIYORKQOFBQM-KWBMWPQYSA-N
XLogP2.13
TPSA189.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.41
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-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-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide (CID 25004149) is (2S,4R)-N-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)C(=O)NCCc1cccs1.
What is the InChIKey of (2S,4R)-N-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is ASOIYORKQOFBQM-KWBMWPQYSA-N. The full InChI is InChI=1S/C35H51ClN6O7S2/c1-51(47,48)41-30(12-9-24-13-17-38-18-14-24)35(46)42-22-27(49-23-25-7-10-26(36)11-8-25)21-31(42)33(44)40-29(6-2-3-16-37)32(43)34(45)39-19-15-28-5-4-20-50-28/h4-5,7-8,10-11,20,24,27,29-31,38,41H,2-3,6,9,12-19,21-23,37H2,1H3,(H,39,45)(H,40,44)/t27-,29+,30-,31+/m1/s1.
What are the key properties of (2S,4R)-N-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 767.41 g/mol, XLogP of 2.13, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3S)-7-amino-1,2-dioxo-1-(2-thiophen-2-ylethylamino)heptan-3-yl]-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-4-piperidin-4-ylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25004149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).