3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid

C29H38N6O9S — CID 172843544

About 3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid

3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid (PubChem CID 172843544) has the molecular formula C29H38N6O9S and a molecular weight of 646.72 g/mol. Its IUPAC name is 3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid
• PubChem CID: 172843544
• Molecular Formula: C29H38N6O9S
• Molecular Weight: 646.72 g/mol
• Exact Mass: 646.24
• IUPAC Name: 3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid
• SMILES: CCOC(=O)NN=CN1CCOC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CCC(=O)O)C2CC2)C1
• InChI: InChI=1S/C29H38N6O9S/c1-2-43-29(40)32-31-19-34-13-14-44-23(18-34)17-30-26(36)16-25(28(39)35(22-8-9-22)12-11-27(37)38)33-45(41,42)24-10-7-20-5-3-4-6-21(20)15-24/h3-7,10,15,19,22-23,25,33H,2,8-9,11-14,16-18H2,1H3,(H,30,36)(H,32,40)(H,37,38)/t23?,25-/m0/s1
• InChIKey: XCQINZLNGJBACJ-YNMFNDETSA-N
• XLogP: 0.85
• TPSA: 196.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.72
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid?

The IUPAC name of 3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid (CID 172843544) is 3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid?

The canonical SMILES for 3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid is CCOC(=O)NN=CN1CCOC(CNC(=O)C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CCC(=O)O)C2CC2)C1.

What is the InChIKey of 3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid?

The InChIKey is XCQINZLNGJBACJ-YNMFNDETSA-N. The full InChI is InChI=1S/C29H38N6O9S/c1-2-43-29(40)32-31-19-34-13-14-44-23(18-34)17-30-26(36)16-25(28(39)35(22-8-9-22)12-11-27(37)38)33-45(41,42)24-10-7-20-5-3-4-6-21(20)15-24/h3-7,10,15,19,22-23,25,33H,2,8-9,11-14,16-18H2,1H3,(H,30,36)(H,32,40)(H,37,38)/t23?,25-/m0/s1.

What are the key properties of 3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid?

3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 646.72 g/mol, XLogP of 0.85, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopropyl-[(2S)-4-[[4-[(ethoxycarbonylhydrazinylidene)methyl]morpholin-2-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 172843544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).