(2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(4S)-1-hydroxy-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanamide

C30H51F4N5O9 — CID 142340179

About (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(4S)-1-hydroxy-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(4S)-1-hydroxy-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanamide (PubChem CID 142340179) has the molecular formula C30H51F4N5O9 and a molecular weight of 701.76 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(4S)-1-hydroxy-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(4S)-1-hydroxy-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanamide
• PubChem CID: 142340179
• Molecular Formula: C30H51F4N5O9
• Molecular Weight: 701.76 g/mol
• Exact Mass: 701.36
• IUPAC Name: (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(4S)-1-hydroxy-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)N[C@@H](COC(F)F)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(C)CO
• InChI: InChI=1S/C30H51F4N5O9/c1-17(2)11-19(24(42)30(5,6)16-40)36-27(45)22(15-48-29(33)34)38-25(43)20(12-18(3)4)37-26(44)21(14-47-28(31)32)35-23(41)13-39-7-9-46-10-8-39/h17-22,28-29,40H,7-16H2,1-6H3,(H,35,41)(H,36,45)(H,37,44)(H,38,43)/t19-,20-,21-,22-/m0/s1
• InChIKey: LLGUSEJLQKGFJF-CMOCDZPBSA-N
• XLogP: 0.42
• TPSA: 184.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.76
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(4S)-1-hydroxy-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(4S)-1-hydroxy-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanamide (CID 142340179) is (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(4S)-1-hydroxy-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(4S)-1-hydroxy-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(4S)-1-hydroxy-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](COC(F)F)NC(=O)CN1CCOCC1)C(=O)N[C@@H](COC(F)F)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(C)CO.

What is the InChIKey of (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(4S)-1-hydroxy-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanamide?

The InChIKey is LLGUSEJLQKGFJF-CMOCDZPBSA-N. The full InChI is InChI=1S/C30H51F4N5O9/c1-17(2)11-19(24(42)30(5,6)16-40)36-27(45)22(15-48-29(33)34)38-25(43)20(12-18(3)4)37-26(44)21(14-47-28(31)32)35-23(41)13-39-7-9-46-10-8-39/h17-22,28-29,40H,7-16H2,1-6H3,(H,35,41)(H,36,45)(H,37,44)(H,38,43)/t19-,20-,21-,22-/m0/s1.

What are the key properties of (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(4S)-1-hydroxy-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanamide?

(2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(4S)-1-hydroxy-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanamide has a molecular weight of 701.76 g/mol, XLogP of 0.42, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-(difluoromethoxy)-1-[[(4S)-1-hydroxy-2,2,6-trimethyl-3-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-3-(difluoromethoxy)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 142340179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).