2-[[amino-[[2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

C27H35FN8O3 — CID 123567934

About 2-[[amino-[[2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

2-[[amino-[[2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (PubChem CID 123567934) has the molecular formula C27H35FN8O3 and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[[amino-[[2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-[[amino-[[2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
• PubChem CID: 123567934
• Molecular Formula: C27H35FN8O3
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.28
• IUPAC Name: 2-[[amino-[[2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
• SMILES: COc1cc(CNC(=O)C(CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccc(C3=NNNN3)cc2)ccc1F
• InChI: InChI=1S/C27H35FN8O3/c1-39-23-14-19(9-12-21(23)28)16-30-26(38)22(13-17-5-3-2-4-6-17)31-27(29)32-24(37)15-18-7-10-20(11-8-18)25-33-35-36-34-25/h7-12,14,17,22,35-36H,2-6,13,15-16H2,1H3,(H,30,38)(H,33,34)(H3,29,31,32,37)
• InChIKey: GOEWNSSEDIDDJA-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 154.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	6
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 2-[[amino-[[2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The IUPAC name of 2-[[amino-[[2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (CID 123567934) is 2-[[amino-[[2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for 2-[[amino-[[2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The canonical SMILES for 2-[[amino-[[2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is COc1cc(CNC(=O)C(CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccc(C3=NNNN3)cc2)ccc1F.

What is the InChIKey of 2-[[amino-[[2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

The InChIKey is GOEWNSSEDIDDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN8O3/c1-39-23-14-19(9-12-21(23)28)16-30-26(38)22(13-17-5-3-2-4-6-17)31-27(29)32-24(37)15-18-7-10-20(11-8-18)25-33-35-36-34-25/h7-12,14,17,22,35-36H,2-6,13,15-16H2,1H3,(H,30,38)(H,33,34)(H3,29,31,32,37).

What are the key properties of 2-[[amino-[[2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?

2-[[amino-[[2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide has a molecular weight of 538.63 g/mol, XLogP of 1.74, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[amino-[[2-[4-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 123567934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).