[(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate

C29H43N3O5 — CID 69323263

About [(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate

[(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate (PubChem CID 69323263) has the molecular formula C29H43N3O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate
• PubChem CID: 69323263
• Molecular Formula: C29H43N3O5
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.32
• IUPAC Name: [(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate
• SMILES: CCCN(CCC)C(=O)CCCC(=O)O[C@H](CNCc1cccc(OC)c1)[C@@H](N)Cc1ccc(O)cc1
• InChI: InChI=1S/C29H43N3O5/c1-4-16-32(17-5-2)28(34)10-7-11-29(35)37-27(26(30)19-22-12-14-24(33)15-13-22)21-31-20-23-8-6-9-25(18-23)36-3/h6,8-9,12-15,18,26-27,31,33H,4-5,7,10-11,16-17,19-21,30H2,1-3H3/t26-,27+/m0/s1
• InChIKey: QUINMNGINHBXEL-RRPNLBNLSA-N
• XLogP: 3.79
• TPSA: 114.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate?

The IUPAC name of [(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate (CID 69323263) is [(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate.

What is the SMILES notation for [(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate?

The canonical SMILES for [(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate is CCCN(CCC)C(=O)CCCC(=O)O[C@H](CNCc1cccc(OC)c1)[C@@H](N)Cc1ccc(O)cc1.

What is the InChIKey of [(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate?

The InChIKey is QUINMNGINHBXEL-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H43N3O5/c1-4-16-32(17-5-2)28(34)10-7-11-29(35)37-27(26(30)19-22-12-14-24(33)15-13-22)21-31-20-23-8-6-9-25(18-23)36-3/h6,8-9,12-15,18,26-27,31,33H,4-5,7,10-11,16-17,19-21,30H2,1-3H3/t26-,27+/m0/s1.

What are the key properties of [(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate?

[(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate has a molecular weight of 513.68 g/mol, XLogP of 3.79, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-4-(4-hydroxyphenyl)-1-[(3-methoxyphenyl)methylamino]butan-2-yl] 5-(dipropylamino)-5-oxopentanoate is sourced from PubChem (CID 69323263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).