(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid

C28H37N9O5 — CID 177117060

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 177117060) has the molecular formula C28H37N9O5 and a molecular weight of 579.66 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 177117060
• Molecular Formula: C28H37N9O5
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.29
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid
• SMILES: CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N2CCN(C(C)(C)C)CC2)C(=O)O)cc1
• InChI: InChI=1S/C28H37N9O5/c1-28(2,3)37-13-11-36(12-14-37)21(38)10-9-20(26(41)42)32-24(39)17-5-7-19(8-6-17)35(4)16-18-15-30-23-22(31-18)25(40)34-27(29)33-23/h5-8,15,20H,9-14,16H2,1-4H3,(H,32,39)(H,41,42)(H3,29,30,33,34,40)/t20-/m0/s1
• InChIKey: KNYWHKDEOAXKDP-FQEVSTJZSA-N
• XLogP: 0.84
• TPSA: 190.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid (CID 177117060) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid is CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N2CCN(C(C)(C)C)CC2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is KNYWHKDEOAXKDP-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H37N9O5/c1-28(2,3)37-13-11-36(12-14-37)21(38)10-9-20(26(41)42)32-24(39)17-5-7-19(8-6-17)35(4)16-18-15-30-23-22(31-18)25(40)34-27(29)33-23/h5-8,15,20H,9-14,16H2,1-4H3,(H,32,39)(H,41,42)(H3,29,30,33,34,40)/t20-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 579.66 g/mol, XLogP of 0.84, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(4-tert-butylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 177117060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).