(2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid

C27H30BN7O6 — CID 10745427

About (2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 10745427) has the molecular formula C27H30BN7O6 and a molecular weight of 559.39 g/mol. Its IUPAC name is (2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10745427
• Molecular Formula: C27H30BN7O6
• Molecular Weight: 559.39 g/mol
• Exact Mass: 559.24
• IUPAC Name: (2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid
• SMILES: Nc1nc(N)c2c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)Nc4cccc(B(O)O)c4)C(=O)O)cc3)c[nH]c2n1
• InChI: InChI=1S/C27H30BN7O6/c29-23-22-17(14-31-24(22)35-27(30)34-23)4-1-3-15-7-9-16(10-8-15)25(37)33-20(26(38)39)11-12-21(36)32-19-6-2-5-18(13-19)28(40)41/h2,5-10,13-14,20,40-41H,1,3-4,11-12H2,(H,32,36)(H,33,37)(H,38,39)(H5,29,30,31,34,35)/t20-/m0/s1
• InChIKey: GKWHOAVEJSYHGH-FQEVSTJZSA-N
• XLogP: 0.58
• TPSA: 229.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.39
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid (CID 10745427) is (2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid is Nc1nc(N)c2c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)Nc4cccc(B(O)O)c4)C(=O)O)cc3)c[nH]c2n1.

What is the InChIKey of (2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is GKWHOAVEJSYHGH-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H30BN7O6/c29-23-22-17(14-31-24(22)35-27(30)34-23)4-1-3-15-7-9-16(10-8-15)25(37)33-20(26(38)39)11-12-21(36)32-19-6-2-5-18(13-19)28(40)41/h2,5-10,13-14,20,40-41H,1,3-4,11-12H2,(H,32,36)(H,33,37)(H,38,39)(H5,29,30,31,34,35)/t20-/m0/s1.

What are the key properties of (2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid?

(2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 559.39 g/mol, XLogP of 0.58, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(3-boronoanilino)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10745427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).