1-acetyl-N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]piperidine-4-carboxamide

C37H54F2N4O6S — CID 10190437

About 1-acetyl-N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]piperidine-4-carboxamide

1-acetyl-N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 10190437) has the molecular formula C37H54F2N4O6S and a molecular weight of 720.92 g/mol. Its IUPAC name is 1-acetyl-N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-acetyl-N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]piperidine-4-carboxamide
• PubChem CID: 10190437
• Molecular Formula: C37H54F2N4O6S
• Molecular Weight: 720.92 g/mol
• Exact Mass: 720.37
• IUPAC Name: 1-acetyl-N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]piperidine-4-carboxamide
• SMILES: CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)C1CCN(C(C)=O)CC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
• InChI: InChI=1S/C37H54F2N4O6S/c1-5-9-32(10-6-2)50(48,49)24-34(42-36(46)29-13-15-43(16-14-29)25(4)44)37(47)41-33(20-28-18-30(38)21-31(39)19-28)35(45)23-40-22-27-12-8-11-26(7-3)17-27/h8,11-12,17-19,21,29,32-35,40,45H,5-7,9-10,13-16,20,22-24H2,1-4H3,(H,41,47)(H,42,46)/t33-,34+,35+/m0/s1
• InChIKey: UAUXXEMFSDDKQW-BMPTZRATSA-N
• XLogP: 3.83
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.92
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-acetyl-N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 10190437) is 1-acetyl-N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-acetyl-N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]piperidine-4-carboxamide is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)C1CCN(C(C)=O)CC1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.

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

The InChIKey is UAUXXEMFSDDKQW-BMPTZRATSA-N. The full InChI is InChI=1S/C37H54F2N4O6S/c1-5-9-32(10-6-2)50(48,49)24-34(42-36(46)29-13-15-43(16-14-29)25(4)44)37(47)41-33(20-28-18-30(38)21-31(39)19-28)35(45)23-40-22-27-12-8-11-26(7-3)17-27/h8,11-12,17-19,21,29,32-35,40,45H,5-7,9-10,13-16,20,22-24H2,1-4H3,(H,41,47)(H,42,46)/t33-,34+,35+/m0/s1.

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

1-acetyl-N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 720.92 g/mol, XLogP of 3.83, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-acetyl-N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 10190437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).