N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(methoxyamino)-N,N-dipropylpent-2-enediamide

C31H44F2N4O4 — CID 91077704

About N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(methoxyamino)-N,N-dipropylpent-2-enediamide

N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(methoxyamino)-N,N-dipropylpent-2-enediamide (PubChem CID 91077704) has the molecular formula C31H44F2N4O4 and a molecular weight of 574.71 g/mol. Its IUPAC name is N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(methoxyamino)-N,N-dipropylpent-2-enediamide.

Molecular Properties

• Compound Name: N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(methoxyamino)-N,N-dipropylpent-2-enediamide
• PubChem CID: 91077704
• Molecular Formula: C31H44F2N4O4
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.33
• IUPAC Name: N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(methoxyamino)-N,N-dipropylpent-2-enediamide
• SMILES: CCCN(CCC)C(=O)C(=CCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1)NOC
• InChI: InChI=1S/C31H44F2N4O4/c1-5-13-37(14-6-2)31(40)27(36-41-4)11-12-30(39)35-28(18-24-16-25(32)19-26(33)17-24)29(38)21-34-20-23-10-8-9-22(7-3)15-23/h8-11,15-17,19,28-29,34,36,38H,5-7,12-14,18,20-21H2,1-4H3,(H,35,39)/t28-,29+/m0/s1
• InChIKey: GSKMDRHSOFVLJN-URLMMPGGSA-N
• XLogP: 3.78
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(methoxyamino)-N,N-dipropylpent-2-enediamide?

The IUPAC name of N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(methoxyamino)-N,N-dipropylpent-2-enediamide (CID 91077704) is N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(methoxyamino)-N,N-dipropylpent-2-enediamide.

What is the SMILES notation for N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(methoxyamino)-N,N-dipropylpent-2-enediamide?

The canonical SMILES for N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(methoxyamino)-N,N-dipropylpent-2-enediamide is CCCN(CCC)C(=O)C(=CCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1)NOC.

What is the InChIKey of N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(methoxyamino)-N,N-dipropylpent-2-enediamide?

The InChIKey is GSKMDRHSOFVLJN-URLMMPGGSA-N. The full InChI is InChI=1S/C31H44F2N4O4/c1-5-13-37(14-6-2)31(40)27(36-41-4)11-12-30(39)35-28(18-24-16-25(32)19-26(33)17-24)29(38)21-34-20-23-10-8-9-22(7-3)15-23/h8-11,15-17,19,28-29,34,36,38H,5-7,12-14,18,20-21H2,1-4H3,(H,35,39)/t28-,29+/m0/s1.

What are the key properties of N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(methoxyamino)-N,N-dipropylpent-2-enediamide?

N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(methoxyamino)-N,N-dipropylpent-2-enediamide has a molecular weight of 574.71 g/mol, XLogP of 3.78, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(methoxyamino)-N,N-dipropylpent-2-enediamide is sourced from PubChem (CID 91077704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).