5-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid

C28H29N7O7 — CID 10840895

About 5-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid

5-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 10840895) has the molecular formula C28H29N7O7 and a molecular weight of 575.58 g/mol. Its IUPAC name is 5-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid
• PubChem CID: 10840895
• Molecular Formula: C28H29N7O7
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.21
• IUPAC Name: 5-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid
• SMILES: COC(=O)[C@H](CCC(=O)Nc1ccc(O)c(C(=O)O)c1)NC(=O)c1ccc(CCc2c[nH]c3nc(N)nc(N)c23)cc1
• InChI: InChI=1S/C28H29N7O7/c1-42-27(41)19(9-11-21(37)32-17-8-10-20(36)18(12-17)26(39)40)33-25(38)15-5-2-14(3-6-15)4-7-16-13-31-24-22(16)23(29)34-28(30)35-24/h2-3,5-6,8,10,12-13,19,36H,4,7,9,11H2,1H3,(H,32,37)(H,33,38)(H,39,40)(H5,29,30,31,34,35)/t19-/m0/s1
• InChIKey: IIYSUPUQGKSNLR-IBGZPJMESA-N
• XLogP: 2.00
• TPSA: 235.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid (CID 10840895) is 5-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid.

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

The canonical SMILES for 5-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid is COC(=O)[C@H](CCC(=O)Nc1ccc(O)c(C(=O)O)c1)NC(=O)c1ccc(CCc2c[nH]c3nc(N)nc(N)c23)cc1.

What is the InChIKey of 5-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid?

The InChIKey is IIYSUPUQGKSNLR-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29N7O7/c1-42-27(41)19(9-11-21(37)32-17-8-10-20(36)18(12-17)26(39)40)33-25(38)15-5-2-14(3-6-15)4-7-16-13-31-24-22(16)23(29)34-28(30)35-24/h2-3,5-6,8,10,12-13,19,36H,4,7,9,11H2,1H3,(H,32,37)(H,33,38)(H,39,40)(H5,29,30,31,34,35)/t19-/m0/s1.

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

5-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 575.58 g/mol, XLogP of 2.00, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 10840895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).