(2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide

C30H38N8O5 — CID 100985617

About (2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide

(2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide (PubChem CID 100985617) has the molecular formula C30H38N8O5 and a molecular weight of 590.69 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide
• PubChem CID: 100985617
• Molecular Formula: C30H38N8O5
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.30
• IUPAC Name: (2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide
• SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)[C@@H](N)Cc4ccc(N)cc4)cc3)nc2n(CCC)c1=O
• InChI: InChI=1S/C30H38N8O5/c1-3-15-37-27-25(29(41)38(16-4-2)30(37)42)35-26(36-27)20-7-11-22(12-8-20)43-18-24(39)33-13-14-34-28(40)23(32)17-19-5-9-21(31)10-6-19/h5-12,23H,3-4,13-18,31-32H2,1-2H3,(H,33,39)(H,34,40)(H,35,36)/t23-/m0/s1
• InChIKey: DGZOTFJHGDFRHK-QHCPKHFHSA-N
• XLogP: 1.14
• TPSA: 192.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide?

The IUPAC name of (2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide (CID 100985617) is (2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide.

What is the SMILES notation for (2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide?

The canonical SMILES for (2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCNC(=O)[C@@H](N)Cc4ccc(N)cc4)cc3)nc2n(CCC)c1=O.

What is the InChIKey of (2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide?

The InChIKey is DGZOTFJHGDFRHK-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H38N8O5/c1-3-15-37-27-25(29(41)38(16-4-2)30(37)42)35-26(36-27)20-7-11-22(12-8-20)43-18-24(39)33-13-14-34-28(40)23(32)17-19-5-9-21(31)10-6-19/h5-12,23H,3-4,13-18,31-32H2,1-2H3,(H,33,39)(H,34,40)(H,35,36)/t23-/m0/s1.

What are the key properties of (2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide?

(2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide has a molecular weight of 590.69 g/mol, XLogP of 1.14, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(4-aminophenyl)-N-[2-[[2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetyl]amino]ethyl]propanamide is sourced from PubChem (CID 100985617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).