methyl (2S)-5-amino-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-(2H-tetrazol-5-yl)amino]-5-oxopentanoate

C22H25N11O4 — CID 54117134

About methyl (2S)-5-amino-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-(2H-tetrazol-5-yl)amino]-5-oxopentanoate

methyl (2S)-5-amino-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-(2H-tetrazol-5-yl)amino]-5-oxopentanoate (PubChem CID 54117134) has the molecular formula C22H25N11O4 and a molecular weight of 507.52 g/mol. Its IUPAC name is methyl (2S)-5-amino-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-(2H-tetrazol-5-yl)amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-amino-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-(2H-tetrazol-5-yl)amino]-5-oxopentanoate
• PubChem CID: 54117134
• Molecular Formula: C22H25N11O4
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.21
• IUPAC Name: methyl (2S)-5-amino-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-(2H-tetrazol-5-yl)amino]-5-oxopentanoate
• SMILES: COC(=O)[C@H](CCC(N)=O)N(C(=O)c1ccc(CCc2c[nH]c3nc(N)nc(N)c23)cc1)c1nn[nH]n1
• InChI: InChI=1S/C22H25N11O4/c1-37-20(36)14(8-9-15(23)34)33(22-29-31-32-30-22)19(35)12-5-2-11(3-6-12)4-7-13-10-26-18-16(13)17(24)27-21(25)28-18/h2-3,5-6,10,14H,4,7-9H2,1H3,(H2,23,34)(H,29,30,31,32)(H5,24,25,26,27,28)/t14-/m0/s1
• InChIKey: NLCKAVYEBIDMHD-AWEZNQCLSA-N
• XLogP: -0.13
• TPSA: 237.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-5-amino-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-(2H-tetrazol-5-yl)amino]-5-oxopentanoate (CID 54117134) is methyl (2S)-5-amino-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-(2H-tetrazol-5-yl)amino]-5-oxopentanoate.

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

The canonical SMILES for methyl (2S)-5-amino-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-(2H-tetrazol-5-yl)amino]-5-oxopentanoate is COC(=O)[C@H](CCC(N)=O)N(C(=O)c1ccc(CCc2c[nH]c3nc(N)nc(N)c23)cc1)c1nn[nH]n1.

What is the InChIKey of methyl (2S)-5-amino-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-(2H-tetrazol-5-yl)amino]-5-oxopentanoate?

The InChIKey is NLCKAVYEBIDMHD-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N11O4/c1-37-20(36)14(8-9-15(23)34)33(22-29-31-32-30-22)19(35)12-5-2-11(3-6-12)4-7-13-10-26-18-16(13)17(24)27-21(25)28-18/h2-3,5-6,10,14H,4,7-9H2,1H3,(H2,23,34)(H,29,30,31,32)(H5,24,25,26,27,28)/t14-/m0/s1.

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

methyl (2S)-5-amino-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-(2H-tetrazol-5-yl)amino]-5-oxopentanoate has a molecular weight of 507.52 g/mol, XLogP of -0.13, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-amino-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-(2H-tetrazol-5-yl)amino]-5-oxopentanoate is sourced from PubChem (CID 54117134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).