cis-[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] (1S,3R)-3-[(2Z,4E)-2,5-diamino-5-[(2-phenylacetyl)amino]penta-2,4-dienyl]cyclopentane-1-carboximidothioate

C27H33N7O2S — CID 139460852

About cis-[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] (1S,3R)-3-[(2Z,4E)-2,5-diamino-5-[(2-phenylacetyl)amino]penta-2,4-dienyl]cyclopentane-1-carboximidothioate

cis-[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] (1S,3R)-3-[(2Z,4E)-2,5-diamino-5-[(2-phenylacetyl)amino]penta-2,4-dienyl]cyclopentane-1-carboximidothioate (PubChem CID 139460852) has the molecular formula C27H33N7O2S and a molecular weight of 519.68 g/mol. Its IUPAC name is cis-[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] (1S,3R)-3-[(2Z,4E)-2,5-diamino-5-[(2-phenylacetyl)amino]penta-2,4-dienyl]cyclopentane-1-carboximidothioate.

Molecular Properties

• Compound Name: cis-[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] (1S,3R)-3-[(2Z,4E)-2,5-diamino-5-[(2-phenylacetyl)amino]penta-2,4-dienyl]cyclopentane-1-carboximidothioate
• PubChem CID: 139460852
• Molecular Formula: C27H33N7O2S
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.24
• IUPAC Name: cis-[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] (1S,3R)-3-[(2Z,4E)-2,5-diamino-5-[(2-phenylacetyl)amino]penta-2,4-dienyl]cyclopentane-1-carboximidothioate
• SMILES: [H]/N=C(\S/C(N)=N/C(=O)Cc1ccccn1)[C@H]1CC[C@@H](C/C(N)=C/C=C(\N)NC(=O)Cc2ccccc2)C1
• InChI: InChI=1S/C27H33N7O2S/c28-21(11-12-23(29)33-24(35)16-18-6-2-1-3-7-18)15-19-9-10-20(14-19)26(30)37-27(31)34-25(36)17-22-8-4-5-13-32-22/h1-8,11-13,19-20,30H,9-10,14-17,28-29H2,(H,33,35)(H2,31,34,36)/b21-11-,23-12+,30-26-/t19-,20+/m1/s1
• InChIKey: IWWSVNGUJIXGDT-GTASWAIGSA-N
• XLogP: 2.98
• TPSA: 173.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	2.98
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] (1S,3R)-3-[(2Z,4E)-2,5-diamino-5-[(2-phenylacetyl)amino]penta-2,4-dienyl]cyclopentane-1-carboximidothioate?

The IUPAC name of cis-[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] (1S,3R)-3-[(2Z,4E)-2,5-diamino-5-[(2-phenylacetyl)amino]penta-2,4-dienyl]cyclopentane-1-carboximidothioate (CID 139460852) is cis-[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] (1S,3R)-3-[(2Z,4E)-2,5-diamino-5-[(2-phenylacetyl)amino]penta-2,4-dienyl]cyclopentane-1-carboximidothioate.

What is the SMILES notation for cis-[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] (1S,3R)-3-[(2Z,4E)-2,5-diamino-5-[(2-phenylacetyl)amino]penta-2,4-dienyl]cyclopentane-1-carboximidothioate?

The canonical SMILES for cis-[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] (1S,3R)-3-[(2Z,4E)-2,5-diamino-5-[(2-phenylacetyl)amino]penta-2,4-dienyl]cyclopentane-1-carboximidothioate is [H]/N=C(\S/C(N)=N/C(=O)Cc1ccccn1)[C@H]1CC[C@@H](C/C(N)=C/C=C(\N)NC(=O)Cc2ccccc2)C1.

What is the InChIKey of cis-[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] (1S,3R)-3-[(2Z,4E)-2,5-diamino-5-[(2-phenylacetyl)amino]penta-2,4-dienyl]cyclopentane-1-carboximidothioate?

The InChIKey is IWWSVNGUJIXGDT-GTASWAIGSA-N. The full InChI is InChI=1S/C27H33N7O2S/c28-21(11-12-23(29)33-24(35)16-18-6-2-1-3-7-18)15-19-9-10-20(14-19)26(30)37-27(31)34-25(36)17-22-8-4-5-13-32-22/h1-8,11-13,19-20,30H,9-10,14-17,28-29H2,(H,33,35)(H2,31,34,36)/b21-11-,23-12+,30-26-/t19-,20+/m1/s1.

What are the key properties of cis-[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] (1S,3R)-3-[(2Z,4E)-2,5-diamino-5-[(2-phenylacetyl)amino]penta-2,4-dienyl]cyclopentane-1-carboximidothioate?

cis-[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] (1S,3R)-3-[(2Z,4E)-2,5-diamino-5-[(2-phenylacetyl)amino]penta-2,4-dienyl]cyclopentane-1-carboximidothioate has a molecular weight of 519.68 g/mol, XLogP of 2.98, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] (1S,3R)-3-[(2Z,4E)-2,5-diamino-5-[(2-phenylacetyl)amino]penta-2,4-dienyl]cyclopentane-1-carboximidothioate is sourced from PubChem (CID 139460852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).