N-[(2S,3R)-4-[(4-amino-3-methylsulfanylphenyl)sulfinyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]acetamide;methanamine;2-methylpropane

C39H58F2N6O4S2 — CID 142895277

About N-[(2S,3R)-4-[(4-amino-3-methylsulfanylphenyl)sulfinyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]acetamide;methanamine;2-methylpropane

N-[(2S,3R)-4-[(4-amino-3-methylsulfanylphenyl)sulfinyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]acetamide;methanamine;2-methylpropane (PubChem CID 142895277) has the molecular formula C39H58F2N6O4S2 and a molecular weight of 777.06 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(4-amino-3-methylsulfanylphenyl)sulfinyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]acetamide;methanamine;2-methylpropane.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(4-amino-3-methylsulfanylphenyl)sulfinyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]acetamide;methanamine;2-methylpropane
• PubChem CID: 142895277
• Molecular Formula: C39H58F2N6O4S2
• Molecular Weight: 777.06 g/mol
• Exact Mass: 776.39
• IUPAC Name: N-[(2S,3R)-4-[(4-amino-3-methylsulfanylphenyl)sulfinyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]acetamide;methanamine;2-methylpropane
• SMILES: CC(C)C.CN.CSc1cc(S(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC2(c3cc(F)cc(F)c3)CC2)ccc1N
• InChI: InChI=1S/C34H43F2N5O4S2.C4H10.CH5N/c1-22(2)20-41(47(45)27-9-10-28(37)31(17-27)46-3)21-30(42)29(13-23-7-5-4-6-8-23)40-33(44)18-38-32(43)19-39-34(11-12-34)24-14-25(35)16-26(36)15-24;1-4(2)3;1-2/h4-10,14-17,22,29-30,39,42H,11-13,18-21,37H2,1-3H3,(H,38,43)(H,40,44);4H,1-3H3;2H2,1H3/t29-,30+,47?;;/m0../s1
• InChIKey: CKNGJEPBXGKXFT-SDVVUTDZSA-N
• XLogP: 4.97
• TPSA: 162.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.06
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(4-amino-3-methylsulfanylphenyl)sulfinyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]acetamide;methanamine;2-methylpropane?

The IUPAC name of N-[(2S,3R)-4-[(4-amino-3-methylsulfanylphenyl)sulfinyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]acetamide;methanamine;2-methylpropane (CID 142895277) is N-[(2S,3R)-4-[(4-amino-3-methylsulfanylphenyl)sulfinyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]acetamide;methanamine;2-methylpropane.

What is the SMILES notation for N-[(2S,3R)-4-[(4-amino-3-methylsulfanylphenyl)sulfinyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]acetamide;methanamine;2-methylpropane?

The canonical SMILES for N-[(2S,3R)-4-[(4-amino-3-methylsulfanylphenyl)sulfinyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]acetamide;methanamine;2-methylpropane is CC(C)C.CN.CSc1cc(S(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC2(c3cc(F)cc(F)c3)CC2)ccc1N.

What is the InChIKey of N-[(2S,3R)-4-[(4-amino-3-methylsulfanylphenyl)sulfinyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]acetamide;methanamine;2-methylpropane?

The InChIKey is CKNGJEPBXGKXFT-SDVVUTDZSA-N. The full InChI is InChI=1S/C34H43F2N5O4S2.C4H10.CH5N/c1-22(2)20-41(47(45)27-9-10-28(37)31(17-27)46-3)21-30(42)29(13-23-7-5-4-6-8-23)40-33(44)18-38-32(43)19-39-34(11-12-34)24-14-25(35)16-26(36)15-24;1-4(2)3;1-2/h4-10,14-17,22,29-30,39,42H,11-13,18-21,37H2,1-3H3,(H,38,43)(H,40,44);4H,1-3H3;2H2,1H3/t29-,30+,47?;;/m0../s1.

What are the key properties of N-[(2S,3R)-4-[(4-amino-3-methylsulfanylphenyl)sulfinyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]acetamide;methanamine;2-methylpropane?

N-[(2S,3R)-4-[(4-amino-3-methylsulfanylphenyl)sulfinyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]acetamide;methanamine;2-methylpropane has a molecular weight of 777.06 g/mol, XLogP of 4.97, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(4-amino-3-methylsulfanylphenyl)sulfinyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-[[1-(3,5-difluorophenyl)cyclopropyl]amino]acetyl]amino]acetamide;methanamine;2-methylpropane is sourced from PubChem (CID 142895277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).