Pyridin-4-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C₃₃H₄₂F₂N₄O₆S — CID 10122445

About Pyridin-4-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

Pyridin-4-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10122445) has the molecular formula C₃₃H₄₂F₂N₄O₆S and a molecular weight of 660.78 g/mol. Its IUPAC name is pyridin-4-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: Pyridin-4-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 10122445
• Molecular Formula: C₃₃H₄₂F₂N₄O₆S
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.28
• IUPAC Name: pyridin-4-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCS(=O)(=O)C[C@@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
• InChI: InChI=1S/C33H42F2N4O6S/c1-3-5-13-46(43,44)22-30(39-33(42)45-21-24-9-11-36-12-10-24)32(41)38-29(17-26-15-27(34)18-28(35)16-26)31(40)20-37-19-25-8-6-7-23(4-2)14-25/h6-12,14-16,18,29-31,37,40H,3-5,13,17,19-22H2,1-2H3,(H,38,41)(H,39,42)/t29-,30+,31+/m0/s1
• InChIKey: SACCVMQJINSDGD-OJDZSJEKSA-N
• XLogP: 3.61
• TPSA: 146.72 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	660.78
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of Pyridin-4-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 10122445) is pyridin-4-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for Pyridin-4-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCCCS(=O)(=O)C[C@@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.

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

The InChIKey is SACCVMQJINSDGD-OJDZSJEKSA-N. The full InChI is InChI=1S/C33H42F2N4O6S/c1-3-5-13-46(43,44)22-30(39-33(42)45-21-24-9-11-36-12-10-24)32(41)38-29(17-26-15-27(34)18-28(35)16-26)31(40)20-37-19-25-8-6-7-23(4-2)14-25/h6-12,14-16,18,29-31,37,40H,3-5,13,17,19-22H2,1-2H3,(H,38,41)(H,39,42)/t29-,30+,31+/m0/s1.

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

Pyridin-4-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 660.78 g/mol, XLogP of 3.61, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Pyridin-4-ylmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10122445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10122445 — identifiers, structure, computed properties (public domain)

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