(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide

C18H26N6O6 — CID 163708068

About (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 163708068) has the molecular formula C18H26N6O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 163708068
• Molecular Formula: C18H26N6O6
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.19
• IUPAC Name: (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide
• SMILES: NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOCC(N)=O
• InChI: InChI=1S/C18H26N6O6/c19-7-15(26)21-9-17(28)24-13(6-12-4-2-1-3-5-12)18(29)22-8-16(27)23-11-30-10-14(20)25/h1-5,13H,6-11,19H2,(H2,20,25)(H,21,26)(H,22,29)(H,23,27)(H,24,28)/t13-/m0/s1
• InChIKey: KGULLOSGWUVDMJ-ZDUSSCGKSA-N
• XLogP: -3.52
• TPSA: 194.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.44
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide (CID 163708068) is (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide is NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOCC(N)=O.

What is the InChIKey of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is KGULLOSGWUVDMJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N6O6/c19-7-15(26)21-9-17(28)24-13(6-12-4-2-1-3-5-12)18(29)22-8-16(27)23-11-30-10-14(20)25/h1-5,13H,6-11,19H2,(H2,20,25)(H,21,26)(H,22,29)(H,23,27)(H,24,28)/t13-/m0/s1.

What are the key properties of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide?

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 422.44 g/mol, XLogP of -3.52, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 163708068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).