[(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate

C33H47F2N3O6S2 — CID 58966633

About [(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate

[(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 58966633) has the molecular formula C33H47F2N3O6S2 and a molecular weight of 683.88 g/mol. Its IUPAC name is [(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate
• PubChem CID: 58966633
• Molecular Formula: C33H47F2N3O6S2
• Molecular Weight: 683.88 g/mol
• Exact Mass: 683.29
• IUPAC Name: [(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(CC)S(=O)(=O)C[C@H](NC(=O)O[C@H]1CCSC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
• InChI: InChI=1S/C33H47F2N3O6S2/c1-4-8-28(6-3)46(42,43)21-30(38-33(41)44-27-11-12-45-20-27)32(40)37-29(16-24-14-25(34)17-26(35)15-24)31(39)19-36-18-23-10-7-9-22(5-2)13-23/h7,9-10,13-15,17,27-31,36,39H,4-6,8,11-12,16,18-21H2,1-3H3,(H,37,40)(H,38,41)/t27-,28?,29-,30-,31+/m0/s1
• InChIKey: SLXZIFHPKFJHHL-JZYZJWFTSA-N
• XLogP: 4.30
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.88
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate?

The IUPAC name of [(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate (CID 58966633) is [(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for [(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for [(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate is CCCC(CC)S(=O)(=O)C[C@H](NC(=O)O[C@H]1CCSC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.

What is the InChIKey of [(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate?

The InChIKey is SLXZIFHPKFJHHL-JZYZJWFTSA-N. The full InChI is InChI=1S/C33H47F2N3O6S2/c1-4-8-28(6-3)46(42,43)21-30(38-33(41)44-27-11-12-45-20-27)32(40)37-29(16-24-14-25(34)17-26(35)15-24)31(39)19-36-18-23-10-7-9-22(5-2)13-23/h7,9-10,13-15,17,27-31,36,39H,4-6,8,11-12,16,18-21H2,1-3H3,(H,37,40)(H,38,41)/t27-,28?,29-,30-,31+/m0/s1.

What are the key properties of [(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate?

[(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 683.88 g/mol, XLogP of 4.30, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-thiolan-3-yl] N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58966633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).