1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

C37H47F2N3O3 — CID 151411975

About 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide

1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (PubChem CID 151411975) has the molecular formula C37H47F2N3O3 and a molecular weight of 619.80 g/mol. Its IUPAC name is 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• PubChem CID: 151411975
• Molecular Formula: C37H47F2N3O3
• Molecular Weight: 619.80 g/mol
• Exact Mass: 619.36
• IUPAC Name: 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide
• SMILES: C#CC1=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNC(C)(C)c2cccc(CC)c2)CC(C(=O)N(CCC)CCC)=C1
• InChI: InChI=1S/C37H47F2N3O3/c1-7-14-42(15-8-2)34(44)28-16-26(10-4)22-37(23-28,35(40)45)32(20-27-18-30(38)21-31(39)19-27)33(43)24-41-36(5,6)29-13-11-12-25(9-3)17-29/h4,11-13,16-19,21-22,32-33,41,43H,7-9,14-15,20,23-24H2,1-3,5-6H3,(H2,40,45)/t32-,33+,37?/m1/s1
• InChIKey: OYSDTMGLIXLDRR-RYNFBXJNSA-N
• XLogP: 5.58
• TPSA: 95.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.80
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The IUPAC name of 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide (CID 151411975) is 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide.

What is the SMILES notation for 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The canonical SMILES for 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is C#CC1=CC(C(N)=O)([C@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNC(C)(C)c2cccc(CC)c2)CC(C(=O)N(CCC)CCC)=C1.

What is the InChIKey of 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

The InChIKey is OYSDTMGLIXLDRR-RYNFBXJNSA-N. The full InChI is InChI=1S/C37H47F2N3O3/c1-7-14-42(15-8-2)34(44)28-16-26(10-4)22-37(23-28,35(40)45)32(20-27-18-30(38)21-31(39)19-27)33(43)24-41-36(5,6)29-13-11-12-25(9-3)17-29/h4,11-13,16-19,21-22,32-33,41,43H,7-9,14-15,20,23-24H2,1-3,5-6H3,(H2,40,45)/t32-,33+,37?/m1/s1.

What are the key properties of 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide?

1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide has a molecular weight of 619.80 g/mol, XLogP of 5.58, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]-3-hydroxybutan-2-yl]-5-ethynyl-3-N,3-N-dipropylcyclohexa-3,5-diene-1,3-dicarboxamide is sourced from PubChem (CID 151411975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).