methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate

C24H31F2N3O2S2 — CID 58966635

About methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate

methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate (PubChem CID 58966635) has the molecular formula C24H31F2N3O2S2 and a molecular weight of 495.66 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate
• PubChem CID: 58966635
• Molecular Formula: C24H31F2N3O2S2
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.18
• IUPAC Name: methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate
• SMILES: CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)NC(=S)SC)c1
• InChI: InChI=1S/C24H31F2N3O2S2/c1-4-16-6-5-7-17(8-16)13-27-14-22(30)21(11-18-9-19(25)12-20(26)10-18)29-23(31)15(2)28-24(32)33-3/h5-10,12,15,21-22,27,30H,4,11,13-14H2,1-3H3,(H,28,32)(H,29,31)/t15-,21-,22-/m0/s1
• InChIKey: DNJOQRYHYYTNHV-RXYZOABWSA-N
• XLogP: 3.33
• TPSA: 73.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate?

The IUPAC name of methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate (CID 58966635) is methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate?

The canonical SMILES for methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H](C)NC(=S)SC)c1.

What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate?

The InChIKey is DNJOQRYHYYTNHV-RXYZOABWSA-N. The full InChI is InChI=1S/C24H31F2N3O2S2/c1-4-16-6-5-7-17(8-16)13-27-14-22(30)21(11-18-9-19(25)12-20(26)10-18)29-23(31)15(2)28-24(32)33-3/h5-10,12,15,21-22,27,30H,4,11,13-14H2,1-3H3,(H,28,32)(H,29,31)/t15-,21-,22-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate?

methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate has a molecular weight of 495.66 g/mol, XLogP of 3.33, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamodithioate is sourced from PubChem (CID 58966635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).