(2S,3R)-N-[(2S)-3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanamide

C36H43N5O7S — CID 118608057

About (2S,3R)-N-[(2S)-3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanamide

(2S,3R)-N-[(2S)-3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanamide (PubChem CID 118608057) has the molecular formula C36H43N5O7S and a molecular weight of 689.84 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2S)-3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanamide
• PubChem CID: 118608057
• Molecular Formula: C36H43N5O7S
• Molecular Weight: 689.84 g/mol
• Exact Mass: 689.29
• IUPAC Name: (2S,3R)-N-[(2S)-3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanamide
• SMILES: Cc1ccc(CNC(=O)[C@H](COc2cccc(C=C(C#N)C(=O)NC(C)(C)C)c2)NC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O)cc1
• InChI: InChI=1S/C36H43N5O7S/c1-23-10-14-26(15-11-23)21-38-34(44)31(39-35(45)32(25(3)42)41-49(46,47)30-16-12-24(2)13-17-30)22-48-29-9-7-8-27(19-29)18-28(20-37)33(43)40-36(4,5)6/h7-19,25,31-32,41-42H,21-22H2,1-6H3,(H,38,44)(H,39,45)(H,40,43)/t25-,31+,32+/m1/s1
• InChIKey: ARZFIGKMMIXOSL-LNMMVMNESA-N
• XLogP: 3.03
• TPSA: 186.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.84
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2S)-3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanamide?

The IUPAC name of (2S,3R)-N-[(2S)-3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanamide (CID 118608057) is (2S,3R)-N-[(2S)-3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanamide.

What is the SMILES notation for (2S,3R)-N-[(2S)-3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanamide?

The canonical SMILES for (2S,3R)-N-[(2S)-3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanamide is Cc1ccc(CNC(=O)[C@H](COc2cccc(C=C(C#N)C(=O)NC(C)(C)C)c2)NC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O)cc1.

What is the InChIKey of (2S,3R)-N-[(2S)-3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanamide?

The InChIKey is ARZFIGKMMIXOSL-LNMMVMNESA-N. The full InChI is InChI=1S/C36H43N5O7S/c1-23-10-14-26(15-11-23)21-38-34(44)31(39-35(45)32(25(3)42)41-49(46,47)30-16-12-24(2)13-17-30)22-48-29-9-7-8-27(19-29)18-28(20-37)33(43)40-36(4,5)6/h7-19,25,31-32,41-42H,21-22H2,1-6H3,(H,38,44)(H,39,45)(H,40,43)/t25-,31+,32+/m1/s1.

What are the key properties of (2S,3R)-N-[(2S)-3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanamide?

(2S,3R)-N-[(2S)-3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanamide has a molecular weight of 689.84 g/mol, XLogP of 3.03, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2S)-3-[3-[3-(tert-butylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 118608057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).