(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]propanamide

C29H38N8O4 — CID 90285754

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]propanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]propanamide (PubChem CID 90285754) has the molecular formula C29H38N8O4 and a molecular weight of 562.68 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]propanamide
• PubChem CID: 90285754
• Molecular Formula: C29H38N8O4
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.30
• IUPAC Name: (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]propanamide
• SMILES: COc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)N[C@@H](C)c2cccc(-c3nn[nH]n3)c2)cc1OC
• InChI: InChI=1S/C29H38N8O4/c1-18(21-10-7-11-22(17-21)27-34-36-37-35-27)31-28(39)23(14-19-8-5-4-6-9-19)32-29(30)33-26(38)16-20-12-13-24(40-2)25(15-20)41-3/h7,10-13,15,17-19,23H,4-6,8-9,14,16H2,1-3H3,(H,31,39)(H3,30,32,33,38)(H,34,35,36,37)/t18-,23+/m0/s1
• InChIKey: NMNNSBBRNMIJBZ-FDDCHVKYSA-N
• XLogP: 3.07
• TPSA: 169.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
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-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]propanamide?

The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]propanamide (CID 90285754) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]propanamide.

What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]propanamide?

The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]propanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)N[C@@H](C)c2cccc(-c3nn[nH]n3)c2)cc1OC.

What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]propanamide?

The InChIKey is NMNNSBBRNMIJBZ-FDDCHVKYSA-N. The full InChI is InChI=1S/C29H38N8O4/c1-18(21-10-7-11-22(17-21)27-34-36-37-35-27)31-28(39)23(14-19-8-5-4-6-9-19)32-29(30)33-26(38)16-20-12-13-24(40-2)25(15-20)41-3/h7,10-13,15,17-19,23H,4-6,8-9,14,16H2,1-3H3,(H,31,39)(H3,30,32,33,38)(H,34,35,36,37)/t18-,23+/m0/s1.

What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]propanamide?

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]propanamide has a molecular weight of 562.68 g/mol, XLogP of 3.07, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 90285754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).