(1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid

C27H34N4O7 — CID 118576104

About (1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid

(1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid (PubChem CID 118576104) has the molecular formula C27H34N4O7 and a molecular weight of 526.59 g/mol. Its IUPAC name is (1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid
• PubChem CID: 118576104
• Molecular Formula: C27H34N4O7
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.24
• IUPAC Name: (1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid
• SMILES: COc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)N[C@H]2CC[C@H](C(=O)O)C[C@@H]2O)cc1OC
• InChI: InChI=1S/C27H34N4O7/c1-37-22-11-8-17(13-23(22)38-2)14-24(33)31-27(28)30-20(12-16-6-4-3-5-7-16)25(34)29-19-10-9-18(26(35)36)15-21(19)32/h3-8,11,13,18-21,32H,9-10,12,14-15H2,1-2H3,(H,29,34)(H,35,36)(H3,28,30,31,33)/t18-,19-,20+,21-/m0/s1
• InChIKey: KWPNSFGDEIAIRA-BURNTYAHSA-N
• XLogP: 1.02
• TPSA: 172.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 (1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid?

The IUPAC name of (1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid (CID 118576104) is (1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for (1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for (1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid is COc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)N[C@H]2CC[C@H](C(=O)O)C[C@@H]2O)cc1OC.

What is the InChIKey of (1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid?

The InChIKey is KWPNSFGDEIAIRA-BURNTYAHSA-N. The full InChI is InChI=1S/C27H34N4O7/c1-37-22-11-8-17(13-23(22)38-2)14-24(33)31-27(28)30-20(12-16-6-4-3-5-7-16)25(34)29-19-10-9-18(26(35)36)15-21(19)32/h3-8,11,13,18-21,32H,9-10,12,14-15H2,1-2H3,(H,29,34)(H,35,36)(H3,28,30,31,33)/t18-,19-,20+,21-/m0/s1.

What are the key properties of (1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid?

(1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 526.59 g/mol, XLogP of 1.02, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 118576104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).