(2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid

C30H33N7O6 — CID 10674878

About (2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 10674878) has the molecular formula C30H33N7O6 and a molecular weight of 587.64 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 10674878
• Molecular Formula: C30H33N7O6
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.25
• IUPAC Name: (2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid
• SMILES: COC(=O)[C@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)c1ccc(CCc2c[nH]c3nc(N)nc(N)c23)cc1
• InChI: InChI=1S/C30H33N7O6/c1-43-29(42)21(13-14-23(38)34-22(28(40)41)15-18-5-3-2-4-6-18)35-27(39)19-10-7-17(8-11-19)9-12-20-16-33-26-24(20)25(31)36-30(32)37-26/h2-8,10-11,16,21-22H,9,12-15H2,1H3,(H,34,38)(H,35,39)(H,40,41)(H5,31,32,33,36,37)/t21-,22-/m0/s1
• InChIKey: FIOJWDHTFUJCMY-VXKWHMMOSA-N
• XLogP: 1.77
• TPSA: 215.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid (CID 10674878) is (2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for (2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid is COC(=O)[C@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)c1ccc(CCc2c[nH]c3nc(N)nc(N)c23)cc1.

What is the InChIKey of (2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is FIOJWDHTFUJCMY-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H33N7O6/c1-43-29(42)21(13-14-23(38)34-22(28(40)41)15-18-5-3-2-4-6-18)35-27(39)19-10-7-17(8-11-19)9-12-20-16-33-26-24(20)25(31)36-30(32)37-26/h2-8,10-11,16,21-22H,9,12-15H2,1H3,(H,34,38)(H,35,39)(H,40,41)(H5,31,32,33,36,37)/t21-,22-/m0/s1.

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

(2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 587.64 g/mol, XLogP of 1.77, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4S)-4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 10674878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).