(2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid

C46H73F3N6O10 — CID 89428307

About (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid

(2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 89428307) has the molecular formula C46H73F3N6O10 and a molecular weight of 927.12 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 89428307
• Molecular Formula: C46H73F3N6O10
• Molecular Weight: 927.12 g/mol
• Exact Mass: 926.53
• IUPAC Name: (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@]1(C(=O)N2CCCCO2)C[C@@H]1c1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@@H](NC)C(C)C)C(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C44H72N6O8.C2HF3O2/c1-12-29(6)38(48(9)37(28(4)5)42(54)46-41(53)36(45-8)27(2)3)34(56-10)25-35(51)49-22-18-21-33(49)39(57-11)30(7)40(52)47-44(43(55)50-23-16-17-24-58-50)26-32(44)31-19-14-13-15-20-31;3-2(4,5)1(6)7/h13-15,19-20,27-30,32-34,36-39,45H,12,16-18,21-26H2,1-11H3,(H,47,52)(H,46,53,54);(H,6,7)/t29-,30+,32+,33-,34+,36-,37-,38-,39+,44-;/m0./s1
• InChIKey: LKSGCPGKTSMVFM-YUICYPDRSA-N
• XLogP: 4.52
• TPSA: 196.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.12
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid (CID 89428307) is (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@]1(C(=O)N2CCCCO2)C[C@@H]1c1ccccc1)OC)N(C)[C@H](C(=O)NC(=O)[C@@H](NC)C(C)C)C(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid?

The InChIKey is LKSGCPGKTSMVFM-YUICYPDRSA-N. The full InChI is InChI=1S/C44H72N6O8.C2HF3O2/c1-12-29(6)38(48(9)37(28(4)5)42(54)46-41(53)36(45-8)27(2)3)34(56-10)25-35(51)49-22-18-21-33(49)39(57-11)30(7)40(52)47-44(43(55)50-23-16-17-24-58-50)26-32(44)31-19-14-13-15-20-31;3-2(4,5)1(6)7/h13-15,19-20,27-30,32-34,36-39,45H,12,16-18,21-26H2,1-11H3,(H,47,52)(H,46,53,54);(H,6,7)/t29-,30+,32+,33-,34+,36-,37-,38-,39+,44-;/m0./s1.

What are the key properties of (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid?

(2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 927.12 g/mol, XLogP of 4.52, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89428307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).