[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-(4-phenylmethoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

C40H49N3O5 — CID 154066530

About [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-(4-phenylmethoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-(4-phenylmethoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 154066530) has the molecular formula C40H49N3O5 and a molecular weight of 651.85 g/mol. Its IUPAC name is [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-(4-phenylmethoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-(4-phenylmethoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
• PubChem CID: 154066530
• Molecular Formula: C40H49N3O5
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.37
• IUPAC Name: [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-(4-phenylmethoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2cccc(OC)c2)[C@@H](N)Cc2ccc(OCc3ccccc3)cc2)c1
• InChI: InChI=1S/C40H49N3O5/c1-5-19-43(20-6-2)39(44)33-21-29(3)22-34(25-33)40(45)48-38(27-42-26-32-13-10-14-36(23-32)46-4)37(41)24-30-15-17-35(18-16-30)47-28-31-11-8-7-9-12-31/h7-18,21-23,25,37-38,42H,5-6,19-20,24,26-28,41H2,1-4H3/t37-,38+/m0/s1
• InChIKey: VFPUZJLVDLUWPG-QPPIDDCLSA-N
• XLogP: 6.73
• TPSA: 103.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-(4-phenylmethoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 154066530) is [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-(4-phenylmethoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

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

The canonical SMILES for [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-(4-phenylmethoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)O[C@H](CNCc2cccc(OC)c2)[C@@H](N)Cc2ccc(OCc3ccccc3)cc2)c1.

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

The InChIKey is VFPUZJLVDLUWPG-QPPIDDCLSA-N. The full InChI is InChI=1S/C40H49N3O5/c1-5-19-43(20-6-2)39(44)33-21-29(3)22-34(25-33)40(45)48-38(27-42-26-32-13-10-14-36(23-32)46-4)37(41)24-30-15-17-35(18-16-30)47-28-31-11-8-7-9-12-31/h7-18,21-23,25,37-38,42H,5-6,19-20,24,26-28,41H2,1-4H3/t37-,38+/m0/s1.

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

[(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-(4-phenylmethoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 651.85 g/mol, XLogP of 6.73, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-amino-1-[(3-methoxyphenyl)methylamino]-4-(4-phenylmethoxyphenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 154066530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).