2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;ethane;3-methyl-1H-indole

C27H40FN7O4 — CID 142971506

About 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;ethane;3-methyl-1H-indole

2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;ethane;3-methyl-1H-indole (PubChem CID 142971506) has the molecular formula C27H40FN7O4 and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;ethane;3-methyl-1H-indole.

Molecular Properties

• Compound Name: 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;ethane;3-methyl-1H-indole
• PubChem CID: 142971506
• Molecular Formula: C27H40FN7O4
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.31
• IUPAC Name: 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;ethane;3-methyl-1H-indole
• SMILES: CC.CC.Cc1c[nH]c2ccccc12.NCC(=O)NNC(=O)NCC(=O)NC(Cc1cccc(F)c1)C(N)=O
• InChI: InChI=1S/C14H19FN6O4.C9H9N.2C2H6/c15-9-3-1-2-8(4-9)5-10(13(17)24)19-12(23)7-18-14(25)21-20-11(22)6-16;1-7-6-10-9-5-3-2-4-8(7)9;2*1-2/h1-4,10H,5-7,16H2,(H2,17,24)(H,19,23)(H,20,22)(H2,18,21,25);2-6,10H,1H3;2*1-2H3
• InChIKey: VGJSMXOUPSHNOK-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 184.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;ethane;3-methyl-1H-indole?

The IUPAC name of 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;ethane;3-methyl-1H-indole (CID 142971506) is 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;ethane;3-methyl-1H-indole.

What is the SMILES notation for 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;ethane;3-methyl-1H-indole?

The canonical SMILES for 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;ethane;3-methyl-1H-indole is CC.CC.Cc1c[nH]c2ccccc12.NCC(=O)NNC(=O)NCC(=O)NC(Cc1cccc(F)c1)C(N)=O.

What is the InChIKey of 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;ethane;3-methyl-1H-indole?

The InChIKey is VGJSMXOUPSHNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN6O4.C9H9N.2C2H6/c15-9-3-1-2-8(4-9)5-10(13(17)24)19-12(23)7-18-14(25)21-20-11(22)6-16;1-7-6-10-9-5-3-2-4-8(7)9;2*1-2/h1-4,10H,5-7,16H2,(H2,17,24)(H,19,23)(H,20,22)(H2,18,21,25);2-6,10H,1H3;2*1-2H3.

What are the key properties of 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;ethane;3-methyl-1H-indole?

2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;ethane;3-methyl-1H-indole has a molecular weight of 545.66 g/mol, XLogP of 2.16, 7 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2-aminoacetyl)amino]carbamoylamino]acetyl]amino]-3-(3-fluorophenyl)propanamide;ethane;3-methyl-1H-indole is sourced from PubChem (CID 142971506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).