(2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid

C36H51N9O8 — CID 172784790

About (2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid

(2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid (PubChem CID 172784790) has the molecular formula C36H51N9O8 and a molecular weight of 737.86 g/mol. Its IUPAC name is (2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid.

Molecular Properties

• Compound Name: (2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid
• PubChem CID: 172784790
• Molecular Formula: C36H51N9O8
• Molecular Weight: 737.86 g/mol
• Exact Mass: 737.39
• IUPAC Name: (2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid
• SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(CCC)c1=O.NCCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCCN
• InChI: InChI=1S/C19H22N4O5.C17H29N5O3/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25;18-8-2-1-3-15(17(25)21-10-9-19)22-16(24)14(20)11-12-4-6-13(23)7-5-12/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,24,25);4-7,14-15,23H,1-3,8-11,18-20H2,(H,21,25)(H,22,24)/t;14-,15-/m.1/s1
• InChIKey: OTADQCBZOMOXBP-ANXNZHLYSA-N
• XLogP: 0.79
• TPSA: 275.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.86
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid?

The IUPAC name of (2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid (CID 172784790) is (2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid.

What is the SMILES notation for (2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid?

The canonical SMILES for (2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2n(CCC)c1=O.NCCCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCCN.

What is the InChIKey of (2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid?

The InChIKey is OTADQCBZOMOXBP-ANXNZHLYSA-N. The full InChI is InChI=1S/C19H22N4O5.C17H29N5O3/c1-3-9-22-17-15(18(26)23(10-4-2)19(22)27)20-16(21-17)12-5-7-13(8-6-12)28-11-14(24)25;18-8-2-1-3-15(17(25)21-10-9-19)22-16(24)14(20)11-12-4-6-13(23)7-5-12/h5-8H,3-4,9-11H2,1-2H3,(H,20,21)(H,24,25);4-7,14-15,23H,1-3,8-11,18-20H2,(H,21,25)(H,22,24)/t;14-,15-/m.1/s1.

What are the key properties of (2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid?

(2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid has a molecular weight of 737.86 g/mol, XLogP of 0.79, 19 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-N-(2-aminoethyl)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide;2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetic acid is sourced from PubChem (CID 172784790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).