(2S)-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-formamidoheptanamide;2-chloroprop-1-ene

C18H35ClN6O3 — CID 171065102

About (2S)-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-formamidoheptanamide;2-chloroprop-1-ene

(2S)-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-formamidoheptanamide;2-chloroprop-1-ene (PubChem CID 171065102) has the molecular formula C18H35ClN6O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-formamidoheptanamide;2-chloroprop-1-ene.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-formamidoheptanamide;2-chloroprop-1-ene
• PubChem CID: 171065102
• Molecular Formula: C18H35ClN6O3
• Molecular Weight: 418.97 g/mol
• Exact Mass: 418.25
• IUPAC Name: (2S)-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-formamidoheptanamide;2-chloroprop-1-ene
• SMILES: C=C(C)Cl.CCCCC[C@H](NC=O)C(=O)N[C@@H](CCCN/C(N)=N/C)C(N)=O
• InChI: InChI=1S/C15H30N6O3.C3H5Cl/c1-3-4-5-7-12(20-10-22)14(24)21-11(13(16)23)8-6-9-19-15(17)18-2;1-3(2)4/h10-12H,3-9H2,1-2H3,(H2,16,23)(H,20,22)(H,21,24)(H3,17,18,19);1H2,2H3/t11-,12-;/m0./s1
• InChIKey: CAGFBOWHAXFIEW-FXMYHANSSA-N
• XLogP: 0.72
• TPSA: 151.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.97
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-formamidoheptanamide;2-chloroprop-1-ene?

The IUPAC name of (2S)-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-formamidoheptanamide;2-chloroprop-1-ene (CID 171065102) is (2S)-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-formamidoheptanamide;2-chloroprop-1-ene.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-formamidoheptanamide;2-chloroprop-1-ene?

The canonical SMILES for (2S)-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-formamidoheptanamide;2-chloroprop-1-ene is C=C(C)Cl.CCCCC[C@H](NC=O)C(=O)N[C@@H](CCCN/C(N)=N/C)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-formamidoheptanamide;2-chloroprop-1-ene?

The InChIKey is CAGFBOWHAXFIEW-FXMYHANSSA-N. The full InChI is InChI=1S/C15H30N6O3.C3H5Cl/c1-3-4-5-7-12(20-10-22)14(24)21-11(13(16)23)8-6-9-19-15(17)18-2;1-3(2)4/h10-12H,3-9H2,1-2H3,(H2,16,23)(H,20,22)(H,21,24)(H3,17,18,19);1H2,2H3/t11-,12-;/m0./s1.

What are the key properties of (2S)-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-formamidoheptanamide;2-chloroprop-1-ene?

(2S)-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-formamidoheptanamide;2-chloroprop-1-ene has a molecular weight of 418.97 g/mol, XLogP of 0.72, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-formamidoheptanamide;2-chloroprop-1-ene is sourced from PubChem (CID 171065102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).