(2R)-2-[[amino-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

C27H36FN5O5S — CID 90285620

About (2R)-2-[[amino-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

(2R)-2-[[amino-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (PubChem CID 90285620) has the molecular formula C27H36FN5O5S and a molecular weight of 561.68 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[amino-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
• PubChem CID: 90285620
• Molecular Formula: C27H36FN5O5S
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.24
• IUPAC Name: (2R)-2-[[amino-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
• SMILES: COc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2cccc(NS(C)(=O)=O)c2)ccc1F
• InChI: InChI=1S/C27H36FN5O5S/c1-38-24-15-20(11-12-22(24)28)17-30-26(35)23(14-18-7-4-3-5-8-18)31-27(29)32-25(34)16-19-9-6-10-21(13-19)33-39(2,36)37/h6,9-13,15,18,23,33H,3-5,7-8,14,16-17H2,1-2H3,(H,30,35)(H3,29,31,32,34)/t23-/m1/s1
• InChIKey: GDTMPSWLBYYAIL-HSZRJFAPSA-N
• XLogP: 2.83
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The IUPAC name of (2R)-2-[[amino-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (CID 90285620) is (2R)-2-[[amino-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for (2R)-2-[[amino-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The canonical SMILES for (2R)-2-[[amino-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is COc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2cccc(NS(C)(=O)=O)c2)ccc1F.

What is the InChIKey of (2R)-2-[[amino-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The InChIKey is GDTMPSWLBYYAIL-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H36FN5O5S/c1-38-24-15-20(11-12-22(24)28)17-30-26(35)23(14-18-7-4-3-5-8-18)31-27(29)32-25(34)16-19-9-6-10-21(13-19)33-39(2,36)37/h6,9-13,15,18,23,33H,3-5,7-8,14,16-17H2,1-2H3,(H,30,35)(H3,29,31,32,34)/t23-/m1/s1.

What are the key properties of (2R)-2-[[amino-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

(2R)-2-[[amino-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide has a molecular weight of 561.68 g/mol, XLogP of 2.83, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[amino-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 90285620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).