methyl (2S,3S)-2-[[(2S)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate

C27H46F2N4O8 — CID 10531505

About methyl (2S,3S)-2-[[(2S)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[(2S)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate (PubChem CID 10531505) has the molecular formula C27H46F2N4O8 and a molecular weight of 592.68 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[(2S)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S,3S)-2-[[(2S)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate
• PubChem CID: 10531505
• Molecular Formula: C27H46F2N4O8
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.33
• IUPAC Name: methyl (2S,3S)-2-[[(2S)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)OC
• InChI: InChI=1S/C27H46F2N4O8/c1-12-15(6)19(23(37)40-11)31-22(36)17(13(2)3)32-24(38)27(28,29)20(34)16(7)30-21(35)18(14(4)5)33-25(39)41-26(8,9)10/h13-19H,12H2,1-11H3,(H,30,35)(H,31,36)(H,32,38)(H,33,39)/t15-,16-,17-,18-,19-/m0/s1
• InChIKey: MNBGVDFJABWTFS-VMXHOPILSA-N
• XLogP: 2.09
• TPSA: 169.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[(2S)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate?

The IUPAC name of methyl (2S,3S)-2-[[(2S)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate (CID 10531505) is methyl (2S,3S)-2-[[(2S)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate.

What is the SMILES notation for methyl (2S,3S)-2-[[(2S)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate?

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

What is the InChIKey of methyl (2S,3S)-2-[[(2S)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate?

The InChIKey is MNBGVDFJABWTFS-VMXHOPILSA-N. The full InChI is InChI=1S/C27H46F2N4O8/c1-12-15(6)19(23(37)40-11)31-22(36)17(13(2)3)32-24(38)27(28,29)20(34)16(7)30-21(35)18(14(4)5)33-25(39)41-26(8,9)10/h13-19H,12H2,1-11H3,(H,30,35)(H,31,36)(H,32,38)(H,33,39)/t15-,16-,17-,18-,19-/m0/s1.

What are the key properties of methyl (2S,3S)-2-[[(2S)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate?

methyl (2S,3S)-2-[[(2S)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate has a molecular weight of 592.68 g/mol, XLogP of 2.09, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S)-2-[[(2S)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 10531505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).