3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide

C40H48N4O6 — CID 69322930

About 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide

3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 69322930) has the molecular formula C40H48N4O6 and a molecular weight of 680.85 g/mol. Its IUPAC name is 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide
• PubChem CID: 69322930
• Molecular Formula: C40H48N4O6
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.36
• IUPAC Name: 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N(Cc2cccc(OC)c2)C[C@@H](O)[C@@H](N)Cc2cccc(OCc3ccccc3)c2)c1
• InChI: InChI=1S/C40H48N4O6/c1-4-17-43(18-5-2)39(47)32-22-31(38(42)46)23-33(24-32)40(48)44(25-30-14-10-15-34(20-30)49-3)26-37(45)36(41)21-29-13-9-16-35(19-29)50-27-28-11-7-6-8-12-28/h6-16,19-20,22-24,36-37,45H,4-5,17-18,21,25-27,41H2,1-3H3,(H2,42,46)/t36-,37+/m0/s1
• InChIKey: QBQAYWUSQSPVLO-PQQNNWGCSA-N
• XLogP: 5.21
• TPSA: 148.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide?

The IUPAC name of 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide (CID 69322930) is 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide.

What is the SMILES notation for 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide?

The canonical SMILES for 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N(Cc2cccc(OC)c2)C[C@@H](O)[C@@H](N)Cc2cccc(OCc3ccccc3)c2)c1.

What is the InChIKey of 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide?

The InChIKey is QBQAYWUSQSPVLO-PQQNNWGCSA-N. The full InChI is InChI=1S/C40H48N4O6/c1-4-17-43(18-5-2)39(47)32-22-31(38(42)46)23-33(24-32)40(48)44(25-30-14-10-15-34(20-30)49-3)26-37(45)36(41)21-29-13-9-16-35(19-29)50-27-28-11-7-6-8-12-28/h6-16,19-20,22-24,36-37,45H,4-5,17-18,21,25-27,41H2,1-3H3,(H2,42,46)/t36-,37+/m0/s1.

What are the key properties of 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide?

3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 680.85 g/mol, XLogP of 5.21, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2R,3S)-3-amino-2-hydroxy-4-(3-phenylmethoxyphenyl)butyl]-3-N-[(3-methoxyphenyl)methyl]-1-N,1-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 69322930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).