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

C28H29N11O4 — CID 10793415

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

methyl (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-[4-(2H-tetrazol-5-yl)anilino]pentanoate (PubChem CID 10793415) has the molecular formula C28H29N11O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-[4-(2H-tetrazol-5-yl)anilino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-[4-(2H-tetrazol-5-yl)anilino]pentanoate
• PubChem CID: 10793415
• Molecular Formula: C28H29N11O4
• Molecular Weight: 583.61 g/mol
• Exact Mass: 583.24
• IUPAC Name: methyl (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-[4-(2H-tetrazol-5-yl)anilino]pentanoate
• SMILES: COC(=O)[C@H](CCC(=O)Nc1ccc(-c2nn[nH]n2)cc1)NC(=O)c1ccc(CCc2c[nH]c3nc(N)nc(N)c23)cc1
• InChI: InChI=1S/C28H29N11O4/c1-43-27(42)20(12-13-21(40)32-19-10-8-16(9-11-19)24-36-38-39-37-24)33-26(41)17-5-2-15(3-6-17)4-7-18-14-31-25-22(18)23(29)34-28(30)35-25/h2-3,5-6,8-11,14,20H,4,7,12-13H2,1H3,(H,32,40)(H,33,41)(H,36,37,38,39)(H5,29,30,31,34,35)/t20-/m0/s1
• InChIKey: WPXWESIWNGGUTJ-FQEVSTJZSA-N
• XLogP: 1.78
• TPSA: 232.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.61
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-[4-(2H-tetrazol-5-yl)anilino]pentanoate (CID 10793415) is methyl (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-[4-(2H-tetrazol-5-yl)anilino]pentanoate.

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

The canonical SMILES for methyl (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-[4-(2H-tetrazol-5-yl)anilino]pentanoate is COC(=O)[C@H](CCC(=O)Nc1ccc(-c2nn[nH]n2)cc1)NC(=O)c1ccc(CCc2c[nH]c3nc(N)nc(N)c23)cc1.

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

The InChIKey is WPXWESIWNGGUTJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29N11O4/c1-43-27(42)20(12-13-21(40)32-19-10-8-16(9-11-19)24-36-38-39-37-24)33-26(41)17-5-2-15(3-6-17)4-7-18-14-31-25-22(18)23(29)34-28(30)35-25/h2-3,5-6,8-11,14,20H,4,7,12-13H2,1H3,(H,32,40)(H,33,41)(H,36,37,38,39)(H5,29,30,31,34,35)/t20-/m0/s1.

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

methyl (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-[4-(2H-tetrazol-5-yl)anilino]pentanoate has a molecular weight of 583.61 g/mol, XLogP of 1.78, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-oxo-5-[4-(2H-tetrazol-5-yl)anilino]pentanoate is sourced from PubChem (CID 10793415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).