(2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid

C27H33N7O8 — CID 22849024

About (2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid

(2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid (PubChem CID 22849024) has the molecular formula C27H33N7O8 and a molecular weight of 583.60 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid
• PubChem CID: 22849024
• Molecular Formula: C27H33N7O8
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.24
• IUPAC Name: (2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid
• SMILES: CC(CCc1c[nH]c2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C27H33N7O8/c1-13(2-3-16-12-30-23-21(16)22(28)33-27(29)34-23)14-4-6-15(7-5-14)24(38)32-18(26(41)42)8-10-19(35)31-17(25(39)40)9-11-20(36)37/h4-7,12-13,17-18H,2-3,8-11H2,1H3,(H,31,35)(H,32,38)(H,36,37)(H,39,40)(H,41,42)(H5,28,29,30,33,34)/t13?,17-,18-/m0/s1
• InChIKey: QDWNJILQSVWCAS-RHGDZWTLSA-N
• XLogP: 1.26
• TPSA: 263.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid (CID 22849024) is (2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid is CC(CCc1c[nH]c2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid?

The InChIKey is QDWNJILQSVWCAS-RHGDZWTLSA-N. The full InChI is InChI=1S/C27H33N7O8/c1-13(2-3-16-12-30-23-21(16)22(28)33-27(29)34-23)14-4-6-15(7-5-14)24(38)32-18(26(41)42)8-10-19(35)31-17(25(39)40)9-11-20(36)37/h4-7,12-13,17-18H,2-3,8-11H2,1H3,(H,31,35)(H,32,38)(H,36,37)(H,39,40)(H,41,42)(H5,28,29,30,33,34)/t13?,17-,18-/m0/s1.

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

(2S)-2-[[(4S)-4-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 583.60 g/mol, XLogP of 1.26, 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-carboxy-4-[[4-[4-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butan-2-yl]benzoyl]amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22849024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).