(2R)-2-[[amino-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

C27H33FN8O3 — CID 90285211

About (2R)-2-[[amino-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

(2R)-2-[[amino-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (PubChem CID 90285211) has the molecular formula C27H33FN8O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[amino-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
• PubChem CID: 90285211
• Molecular Formula: C27H33FN8O3
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.27
• IUPAC Name: (2R)-2-[[amino-[[2-[4-(tetrazol-1-yl)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)Cc2ccc(-n3cnnn3)cc2)ccc1F
• InChI: InChI=1S/C27H33FN8O3/c1-39-24-14-20(9-12-22(24)28)16-30-26(38)23(13-18-5-3-2-4-6-18)32-27(29)33-25(37)15-19-7-10-21(11-8-19)36-17-31-34-35-36/h7-12,14,17-18,23H,2-6,13,15-16H2,1H3,(H,30,38)(H3,29,32,33,37)/t23-/m1/s1
• InChIKey: IMDKNTNAUAMIFG-HSZRJFAPSA-N
• XLogP: 2.44
• TPSA: 149.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[4-(tetrazol-1-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The IUPAC name of (2R)-2-[[amino-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (CID 90285211) is (2R)-2-[[amino-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for (2R)-2-[[amino-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The canonical SMILES for (2R)-2-[[amino-[[2-[4-(tetrazol-1-yl)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)Cc2ccc(-n3cnnn3)cc2)ccc1F.

What is the InChIKey of (2R)-2-[[amino-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The InChIKey is IMDKNTNAUAMIFG-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H33FN8O3/c1-39-24-14-20(9-12-22(24)28)16-30-26(38)23(13-18-5-3-2-4-6-18)32-27(29)33-25(37)15-19-7-10-21(11-8-19)36-17-31-34-35-36/h7-12,14,17-18,23H,2-6,13,15-16H2,1H3,(H,30,38)(H3,29,32,33,37)/t23-/m1/s1.

What are the key properties of (2R)-2-[[amino-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

(2R)-2-[[amino-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide has a molecular weight of 536.61 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[amino-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 90285211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).