5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

C56H62N18O10 — CID 162029728

About 5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 162029728) has the molecular formula C56H62N18O10 and a molecular weight of 1147.23 g/mol. Its IUPAC name is 5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 162029728
• Molecular Formula: C56H62N18O10
• Molecular Weight: 1147.23 g/mol
• Exact Mass: 1146.49
• IUPAC Name: 5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)Oc2ccc(CCN)cc2)cc1.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)Oc2ccc(CCN)cc2)C(=O)O)cc1
• InChI: InChI=1S/2C28H31N9O5/c1-37(15-18-14-32-25-23(33-18)24(30)35-28(31)36-25)19-6-4-17(5-7-19)26(39)34-21(27(40)41)10-11-22(38)42-20-8-2-16(3-9-20)12-13-29;1-37(15-18-14-32-25-23(33-18)24(30)35-28(31)36-25)19-6-4-17(5-7-19)26(40)34-21(10-11-22(38)39)27(41)42-20-8-2-16(3-9-20)12-13-29/h2-9,14,21H,10-13,15,29H2,1H3,(H,34,39)(H,40,41)(H4,30,31,32,35,36);2-9,14,21H,10-13,15,29H2,1H3,(H,34,40)(H,38,39)(H4,30,31,32,35,36)
• InChIKey: YVVZCRWGMHHZGZ-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 451.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.23
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 162029728) is 5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)Oc2ccc(CCN)cc2)cc1.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)Oc2ccc(CCN)cc2)C(=O)O)cc1.

What is the InChIKey of 5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is YVVZCRWGMHHZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H31N9O5/c1-37(15-18-14-32-25-23(33-18)24(30)35-28(31)36-25)19-6-4-17(5-7-19)26(39)34-21(27(40)41)10-11-22(38)42-20-8-2-16(3-9-20)12-13-29;1-37(15-18-14-32-25-23(33-18)24(30)35-28(31)36-25)19-6-4-17(5-7-19)26(40)34-21(10-11-22(38)39)27(41)42-20-8-2-16(3-9-20)12-13-29/h2-9,14,21H,10-13,15,29H2,1H3,(H,34,39)(H,40,41)(H4,30,31,32,35,36);2-9,14,21H,10-13,15,29H2,1H3,(H,34,40)(H,38,39)(H4,30,31,32,35,36).

What are the key properties of 5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1147.23 g/mol, XLogP of 2.58, 24 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 162029728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).