benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate

C28H43F2N3O7 — CID 10793184

About benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate

benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate (PubChem CID 10793184) has the molecular formula C28H43F2N3O7 and a molecular weight of 571.66 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate
• PubChem CID: 10793184
• Molecular Formula: C28H43F2N3O7
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.31
• IUPAC Name: benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)[C@H](O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C28H43F2N3O7/c1-9-17(4)21(24(36)39-15-19-13-11-10-12-14-19)32-23(35)20(16(2)3)33-25(37)28(29,30)22(34)18(5)31-26(38)40-27(6,7)8/h10-14,16-18,20-22,34H,9,15H2,1-8H3,(H,31,38)(H,32,35)(H,33,37)/t17-,18-,20-,21-,22+/m0/s1
• InChIKey: UWQNCUXAZCIAMJ-OOOLTRJPSA-N
• XLogP: 3.31
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate?

The IUPAC name of benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate (CID 10793184) is benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate.

What is the SMILES notation for benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate?

The canonical SMILES for benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)[C@H](O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate?

The InChIKey is UWQNCUXAZCIAMJ-OOOLTRJPSA-N. The full InChI is InChI=1S/C28H43F2N3O7/c1-9-17(4)21(24(36)39-15-19-13-11-10-12-14-19)32-23(35)20(16(2)3)33-25(37)28(29,30)22(34)18(5)31-26(38)40-27(6,7)8/h10-14,16-18,20-22,34H,9,15H2,1-8H3,(H,31,38)(H,32,35)(H,33,37)/t17-,18-,20-,21-,22+/m0/s1.

What are the key properties of benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate?

benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate has a molecular weight of 571.66 g/mol, XLogP of 3.31, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 10793184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).