1-N-[(2S,3R)-4-(benzylamino)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C39H45FN4O5 — CID 68608726

About 1-N-[(2S,3R)-4-(benzylamino)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

1-N-[(2S,3R)-4-(benzylamino)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 68608726) has the molecular formula C39H45FN4O5 and a molecular weight of 668.81 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-(benzylamino)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-4-(benzylamino)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• PubChem CID: 68608726
• Molecular Formula: C39H45FN4O5
• Molecular Weight: 668.81 g/mol
• Exact Mass: 668.34
• IUPAC Name: 1-N-[(2S,3R)-4-(benzylamino)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(OCc3ccccc3)c2)[C@H](O)CNCc2ccccc2)c1
• InChI: InChI=1S/C39H45FN4O5/c1-3-15-44(16-4-2)39(48)32-21-30(37(41)46)20-31(22-32)38(47)43-35(36(45)25-42-24-27-11-7-5-8-12-27)19-29-17-33(40)23-34(18-29)49-26-28-13-9-6-10-14-28/h5-14,17-18,20-23,35-36,42,45H,3-4,15-16,19,24-26H2,1-2H3,(H2,41,46)(H,43,47)/t35-,36+/m0/s1
• InChIKey: SWFCMCBJHMYZKX-MPQUPPDSSA-N
• XLogP: 5.26
• TPSA: 133.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.81
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-(benzylamino)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The IUPAC name of 1-N-[(2S,3R)-4-(benzylamino)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 68608726) is 1-N-[(2S,3R)-4-(benzylamino)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-4-(benzylamino)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-4-(benzylamino)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cc(F)cc(OCc3ccccc3)c2)[C@H](O)CNCc2ccccc2)c1.

What is the InChIKey of 1-N-[(2S,3R)-4-(benzylamino)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The InChIKey is SWFCMCBJHMYZKX-MPQUPPDSSA-N. The full InChI is InChI=1S/C39H45FN4O5/c1-3-15-44(16-4-2)39(48)32-21-30(37(41)46)20-31(22-32)38(47)43-35(36(45)25-42-24-27-11-7-5-8-12-27)19-29-17-33(40)23-34(18-29)49-26-28-13-9-6-10-14-28/h5-14,17-18,20-23,35-36,42,45H,3-4,15-16,19,24-26H2,1-2H3,(H2,41,46)(H,43,47)/t35-,36+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-4-(benzylamino)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

1-N-[(2S,3R)-4-(benzylamino)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 668.81 g/mol, XLogP of 5.26, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-4-(benzylamino)-1-(3-fluoro-5-phenylmethoxyphenyl)-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 68608726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).