(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]-3-fluorobenzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

C26H30FN7O9 — CID 135974119

About (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]-3-fluorobenzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]-3-fluorobenzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (PubChem CID 135974119) has the molecular formula C26H30FN7O9 and a molecular weight of 603.56 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]-3-fluorobenzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]-3-fluorobenzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• PubChem CID: 135974119
• Molecular Formula: C26H30FN7O9
• Molecular Weight: 603.56 g/mol
• Exact Mass: 603.21
• IUPAC Name: (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]-3-fluorobenzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• SMILES: CN(CCc1c[nH]c2nc(N)[nH]c(=O)c12)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1F
• InChI: InChI=1S/C26H30FN7O9/c1-34(9-8-13-11-29-21-20(13)23(39)33-26(28)32-21)17-5-2-12(10-14(17)27)22(38)31-16(25(42)43)3-6-18(35)30-15(24(40)41)4-7-19(36)37/h2,5,10-11,15-16H,3-4,6-9H2,1H3,(H,30,35)(H,31,38)(H,36,37)(H,40,41)(H,42,43)(H4,28,29,32,33,39)/t15-,16-/m0/s1
• InChIKey: HUCZKSORAPUCEZ-HOTGVXAUSA-N
• XLogP: 0.05
• TPSA: 260.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.56
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]-3-fluorobenzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]-3-fluorobenzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (CID 135974119) is (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]-3-fluorobenzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]-3-fluorobenzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]-3-fluorobenzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is CN(CCc1c[nH]c2nc(N)[nH]c(=O)c12)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1F.

What is the InChIKey of (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]-3-fluorobenzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The InChIKey is HUCZKSORAPUCEZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C26H30FN7O9/c1-34(9-8-13-11-29-21-20(13)23(39)33-26(28)32-21)17-5-2-12(10-14(17)27)22(38)31-16(25(42)43)3-6-18(35)30-15(24(40)41)4-7-19(36)37/h2,5,10-11,15-16H,3-4,6-9H2,1H3,(H,30,35)(H,31,38)(H,36,37)(H,40,41)(H,42,43)(H4,28,29,32,33,39)/t15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]-3-fluorobenzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]-3-fluorobenzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid has a molecular weight of 603.56 g/mol, XLogP of 0.05, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl-methylamino]-3-fluorobenzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 135974119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).