2-morpholin-4-ylethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylamino)-5-oxopentanoate

C26H33N9O6 — CID 167167814

About 2-morpholin-4-ylethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylamino)-5-oxopentanoate

2-morpholin-4-ylethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylamino)-5-oxopentanoate (PubChem CID 167167814) has the molecular formula C26H33N9O6 and a molecular weight of 567.61 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylamino)-5-oxopentanoate.

Molecular Properties

• Compound Name: 2-morpholin-4-ylethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylamino)-5-oxopentanoate
• PubChem CID: 167167814
• Molecular Formula: C26H33N9O6
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.26
• IUPAC Name: 2-morpholin-4-ylethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylamino)-5-oxopentanoate
• SMILES: CNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)OCCN1CCOCC1
• InChI: InChI=1S/C26H33N9O6/c1-28-20(36)7-6-19(25(39)41-13-10-35-8-11-40-12-9-35)32-23(37)16-2-4-17(5-3-16)29-14-18-15-30-22-21(31-18)24(38)34-26(27)33-22/h2-5,15,19,29H,6-14H2,1H3,(H,28,36)(H,32,37)(H3,27,30,33,34,38)/t19-/m0/s1
• InChIKey: KWFNITVVMZNERQ-IBGZPJMESA-N
• XLogP: -0.59
• TPSA: 206.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylamino)-5-oxopentanoate?

The IUPAC name of 2-morpholin-4-ylethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylamino)-5-oxopentanoate (CID 167167814) is 2-morpholin-4-ylethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylamino)-5-oxopentanoate.

What is the SMILES notation for 2-morpholin-4-ylethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylamino)-5-oxopentanoate?

The canonical SMILES for 2-morpholin-4-ylethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylamino)-5-oxopentanoate is CNC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)OCCN1CCOCC1.

What is the InChIKey of 2-morpholin-4-ylethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylamino)-5-oxopentanoate?

The InChIKey is KWFNITVVMZNERQ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33N9O6/c1-28-20(36)7-6-19(25(39)41-13-10-35-8-11-40-12-9-35)32-23(37)16-2-4-17(5-3-16)29-14-18-15-30-22-21(31-18)24(38)34-26(27)33-22/h2-5,15,19,29H,6-14H2,1H3,(H,28,36)(H,32,37)(H3,27,30,33,34,38)/t19-/m0/s1.

What are the key properties of 2-morpholin-4-ylethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylamino)-5-oxopentanoate?

2-morpholin-4-ylethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylamino)-5-oxopentanoate has a molecular weight of 567.61 g/mol, XLogP of -0.59, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(methylamino)-5-oxopentanoate is sourced from PubChem (CID 167167814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).