N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride

C34H38ClF2N3O4 — CID 57487411

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride (PubChem CID 57487411) has the molecular formula C34H38ClF2N3O4 and a molecular weight of 626.14 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride
• PubChem CID: 57487411
• Molecular Formula: C34H38ClF2N3O4
• Molecular Weight: 626.14 g/mol
• Exact Mass: 625.25
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride
• SMILES: C#Cc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N3CCC[C@@H]3COC)c2)c1.Cl
• InChI: InChI=1S/C34H37F2N3O4.ClH/c1-4-23-7-5-8-24(13-23)19-37-20-32(40)31(16-25-14-28(35)18-29(36)15-25)38-33(41)26-11-22(2)12-27(17-26)34(42)39-10-6-9-30(39)21-43-3;/h1,5,7-8,11-15,17-18,30-32,37,40H,6,9-10,16,19-21H2,2-3H3,(H,38,41);1H/t30-,31+,32+;/m1./s1
• InChIKey: XGAZSRRBRXRTIQ-MEUBTLPBSA-N
• XLogP: 4.42
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.14
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride (CID 57487411) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride is C#Cc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C)cc(C(=O)N3CCC[C@@H]3COC)c2)c1.Cl.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride?

The InChIKey is XGAZSRRBRXRTIQ-MEUBTLPBSA-N. The full InChI is InChI=1S/C34H37F2N3O4.ClH/c1-4-23-7-5-8-24(13-23)19-37-20-32(40)31(16-25-14-28(35)18-29(36)15-25)38-33(41)26-11-22(2)12-27(17-26)34(42)39-10-6-9-30(39)21-43-3;/h1,5,7-8,11-15,17-18,30-32,37,40H,6,9-10,16,19-21H2,2-3H3,(H,38,41);1H/t30-,31+,32+;/m1./s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride?

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride has a molecular weight of 626.14 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide;hydrochloride is sourced from PubChem (CID 57487411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).