(2S)-2-[[(4S)-4-[[4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

C26H30N6O9 — CID 171380317

About (2S)-2-[[(4S)-4-[[4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

(2S)-2-[[(4S)-4-[[4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (PubChem CID 171380317) has the molecular formula C26H30N6O9 and a molecular weight of 570.56 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-[[4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4S)-4-[[4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• PubChem CID: 171380317
• Molecular Formula: C26H30N6O9
• Molecular Weight: 570.56 g/mol
• Exact Mass: 570.21
• IUPAC Name: (2S)-2-[[(4S)-4-[[4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
• SMILES: Cn1c(N)nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)c[nH]c21
• InChI: InChI=1S/C26H30N6O9/c1-32-21-20(23(37)31-26(32)27)15(12-28-21)7-4-13-2-5-14(6-3-13)22(36)30-17(25(40)41)8-10-18(33)29-16(24(38)39)9-11-19(34)35/h2-3,5-6,12,16-17,28H,4,7-11H2,1H3,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H2,27,31,37)/t16-,17-/m0/s1
• InChIKey: KICRZKFMIHAVIY-IRXDYDNUSA-N
• XLogP: 0.03
• TPSA: 246.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.56
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-[[4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(4S)-4-[[4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (CID 171380317) is (2S)-2-[[(4S)-4-[[4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(4S)-4-[[4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(4S)-4-[[4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is Cn1c(N)nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)c[nH]c21.

What is the InChIKey of (2S)-2-[[(4S)-4-[[4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

The InChIKey is KICRZKFMIHAVIY-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H30N6O9/c1-32-21-20(23(37)31-26(32)27)15(12-28-21)7-4-13-2-5-14(6-3-13)22(36)30-17(25(40)41)8-10-18(33)29-16(24(38)39)9-11-19(34)35/h2-3,5-6,12,16-17,28H,4,7-11H2,1H3,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H2,27,31,37)/t16-,17-/m0/s1.

What are the key properties of (2S)-2-[[(4S)-4-[[4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?

(2S)-2-[[(4S)-4-[[4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid has a molecular weight of 570.56 g/mol, XLogP of 0.03, 14 rotatable bonds, 7 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-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 171380317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).