4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid

C47H78N6O10 — CID 138691709

About 4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid

4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid (PubChem CID 138691709) has the molecular formula C47H78N6O10 and a molecular weight of 887.17 g/mol. Its IUPAC name is 4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
• PubChem CID: 138691709
• Molecular Formula: C47H78N6O10
• Molecular Weight: 887.17 g/mol
• Exact Mass: 886.58
• IUPAC Name: 4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
• SMILES: CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCCO1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)O)C(C)C
• InChI: InChI=1S/C47H78N6O10/c1-12-32(6)42(51(9)47(60)40(30(2)3)49-45(58)41(31(4)5)50(8)24-19-23-39(55)56)37(61-10)29-38(54)52-25-18-22-36(52)43(62-11)33(7)44(57)48-35(28-34-20-14-13-15-21-34)46(59)53-26-16-17-27-63-53/h13-15,20-21,30-33,35-37,40-43H,12,16-19,22-29H2,1-11H3,(H,48,57)(H,49,58)(H,55,56)/t32?,33?,35?,36-,37?,40?,41?,42?,43?/m0/s1
• InChIKey: ITUQPHJKHANAFU-TYKSANNGSA-N
• XLogP: 4.15
• TPSA: 187.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	887.17
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid?

The IUPAC name of 4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid (CID 138691709) is 4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid.

What is the SMILES notation for 4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid?

The canonical SMILES for 4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCCO1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCC(=O)O)C(C)C.

What is the InChIKey of 4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid?

The InChIKey is ITUQPHJKHANAFU-TYKSANNGSA-N. The full InChI is InChI=1S/C47H78N6O10/c1-12-32(6)42(51(9)47(60)40(30(2)3)49-45(58)41(31(4)5)50(8)24-19-23-39(55)56)37(61-10)29-38(54)52-25-18-22-36(52)43(62-11)33(7)44(57)48-35(28-34-20-14-13-15-21-34)46(59)53-26-16-17-27-63-53/h13-15,20-21,30-33,35-37,40-43H,12,16-19,22-29H2,1-11H3,(H,48,57)(H,49,58)(H,55,56)/t32?,33?,35?,36-,37?,40?,41?,42?,43?/m0/s1.

What are the key properties of 4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid?

4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid has a molecular weight of 887.17 g/mol, XLogP of 4.15, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-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]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid is sourced from PubChem (CID 138691709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).