[(2S)-1-[[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[N-methylsulfonyl-4-[(2,2,2-trifluoroacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C43H61F3N6O11S — CID 126505193

About [(2S)-1-[[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[N-methylsulfonyl-4-[(2,2,2-trifluoroacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[N-methylsulfonyl-4-[(2,2,2-trifluoroacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 126505193) has the molecular formula C43H61F3N6O11S and a molecular weight of 927.05 g/mol. Its IUPAC name is [(2S)-1-[[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[N-methylsulfonyl-4-[(2,2,2-trifluoroacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[N-methylsulfonyl-4-[(2,2,2-trifluoroacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 126505193
• Molecular Formula: C43H61F3N6O11S
• Molecular Weight: 927.05 g/mol
• Exact Mass: 926.41
• IUPAC Name: [(2S)-1-[[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[N-methylsulfonyl-4-[(2,2,2-trifluoroacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic 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@@H](Cc1ccccc1)C(=O)N(c1ccc(NC(=O)C(F)(F)F)cc1)S(C)(=O)=O)OC)N(C)C(=O)[C@@H](NC(=O)O)C(C)C
• InChI: InChI=1S/C43H61F3N6O11S/c1-10-26(4)36(50(6)40(56)35(25(2)3)49-42(58)59)33(62-7)24-34(53)51-22-14-17-32(51)37(63-8)27(5)38(54)48-31(23-28-15-12-11-13-16-28)39(55)52(64(9,60)61)30-20-18-29(19-21-30)47-41(57)43(44,45)46/h11-13,15-16,18-21,25-27,31-33,35-37,49H,10,14,17,22-24H2,1-9H3,(H,47,57)(H,48,54)(H,58,59)/t26-,27-,31+,32+,33-,35+,36+,37-/m1/s1
• InChIKey: OHTLUICBQNQMPD-VOSLTMAYSA-N
• XLogP: 4.42
• TPSA: 221.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	927.05
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[N-methylsulfonyl-4-[(2,2,2-trifluoroacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[N-methylsulfonyl-4-[(2,2,2-trifluoroacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 126505193) is [(2S)-1-[[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[N-methylsulfonyl-4-[(2,2,2-trifluoroacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[N-methylsulfonyl-4-[(2,2,2-trifluoroacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[N-methylsulfonyl-4-[(2,2,2-trifluoroacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic 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@@H](Cc1ccccc1)C(=O)N(c1ccc(NC(=O)C(F)(F)F)cc1)S(C)(=O)=O)OC)N(C)C(=O)[C@@H](NC(=O)O)C(C)C.

What is the InChIKey of [(2S)-1-[[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[N-methylsulfonyl-4-[(2,2,2-trifluoroacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is OHTLUICBQNQMPD-VOSLTMAYSA-N. The full InChI is InChI=1S/C43H61F3N6O11S/c1-10-26(4)36(50(6)40(56)35(25(2)3)49-42(58)59)33(62-7)24-34(53)51-22-14-17-32(51)37(63-8)27(5)38(54)48-31(23-28-15-12-11-13-16-28)39(55)52(64(9,60)61)30-20-18-29(19-21-30)47-41(57)43(44,45)46/h11-13,15-16,18-21,25-27,31-33,35-37,49H,10,14,17,22-24H2,1-9H3,(H,47,57)(H,48,54)(H,58,59)/t26-,27-,31+,32+,33-,35+,36+,37-/m1/s1.

What are the key properties of [(2S)-1-[[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[N-methylsulfonyl-4-[(2,2,2-trifluoroacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[N-methylsulfonyl-4-[(2,2,2-trifluoroacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 927.05 g/mol, XLogP of 4.42, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S)-1-[N-methylsulfonyl-4-[(2,2,2-trifluoroacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 126505193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).