(2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]propanamide

C29H40N4O5 — CID 90285691

About (2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]propanamide

(2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]propanamide (PubChem CID 90285691) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is (2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]propanamide
• PubChem CID: 90285691
• Molecular Formula: C29H40N4O5
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.30
• IUPAC Name: (2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]propanamide
• SMILES: COc1cccc([C@H](C)NC(=O)[C@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C29H40N4O5/c1-19(22-11-8-12-23(18-22)36-2)31-28(35)24(15-20-9-6-5-7-10-20)32-29(30)33-27(34)17-21-13-14-25(37-3)26(16-21)38-4/h8,11-14,16,18-20,24H,5-7,9-10,15,17H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t19-,24-/m0/s1
• InChIKey: AOHCUYQUVZJWHR-CYFREDJKSA-N
• XLogP: 3.90
• TPSA: 124.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
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 (2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]propanamide?

The IUPAC name of (2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]propanamide (CID 90285691) is (2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]propanamide.

What is the SMILES notation for (2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]propanamide?

The canonical SMILES for (2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]propanamide is COc1cccc([C@H](C)NC(=O)[C@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)c1.

What is the InChIKey of (2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]propanamide?

The InChIKey is AOHCUYQUVZJWHR-CYFREDJKSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-19(22-11-8-12-23(18-22)36-2)31-28(35)24(15-20-9-6-5-7-10-20)32-29(30)33-27(34)17-21-13-14-25(37-3)26(16-21)38-4/h8,11-14,16,18-20,24H,5-7,9-10,15,17H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t19-,24-/m0/s1.

What are the key properties of (2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]propanamide?

(2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]propanamide has a molecular weight of 524.66 g/mol, XLogP of 3.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(1S)-1-(3-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 90285691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).