ethane;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[3-(methylamino)phenyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;propane

C50H84N6O8 — CID 144949774

About ethane;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[3-(methylamino)phenyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;propane

ethane;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[3-(methylamino)phenyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;propane (PubChem CID 144949774) has the molecular formula C50H84N6O8 and a molecular weight of 897.26 g/mol. Its IUPAC name is ethane;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[3-(methylamino)phenyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;propane.

Molecular Properties

• Compound Name: ethane;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[3-(methylamino)phenyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;propane
• PubChem CID: 144949774
• Molecular Formula: C50H84N6O8
• Molecular Weight: 897.26 g/mol
• Exact Mass: 896.64
• IUPAC Name: ethane;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[3-(methylamino)phenyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;propane
• SMILES: CC.CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)Cc1cccc(NC)c1
• InChI: InChI=1S/C45H70N6O8.C3H8.C2H6/c1-12-30(4)41(50(8)39(53)27-47-44(55)40(29(2)3)49(7)28-33-20-16-21-34(24-33)46-6)37(57-9)26-38(52)51-23-17-22-36(51)42(58-10)31(5)43(54)48-35(45(56)59-11)25-32-18-14-13-15-19-32;1-3-2;1-2/h13-16,18-21,24,29-31,35-37,40-42,46H,12,17,22-23,25-28H2,1-11H3,(H,47,55)(H,48,54);3H2,1-2H3;1-2H3
• InChIKey: AQXBEEHRDZSEFV-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 158.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.26
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[3-(methylamino)phenyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;propane?

The IUPAC name of ethane;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[3-(methylamino)phenyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;propane (CID 144949774) is ethane;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[3-(methylamino)phenyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;propane.

What is the SMILES notation for ethane;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[3-(methylamino)phenyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;propane?

The canonical SMILES for ethane;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[3-(methylamino)phenyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;propane is CC.CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)Cc1cccc(NC)c1.

What is the InChIKey of ethane;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[3-(methylamino)phenyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;propane?

The InChIKey is AQXBEEHRDZSEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70N6O8.C3H8.C2H6/c1-12-30(4)41(50(8)39(53)27-47-44(55)40(29(2)3)49(7)28-33-20-16-21-34(24-33)46-6)37(57-9)26-38(52)51-23-17-22-36(51)42(58-10)31(5)43(54)48-35(45(56)59-11)25-32-18-14-13-15-19-32;1-3-2;1-2/h13-16,18-21,24,29-31,35-37,40-42,46H,12,17,22-23,25-28H2,1-11H3,(H,47,55)(H,48,54);3H2,1-2H3;1-2H3.

What are the key properties of ethane;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[3-(methylamino)phenyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;propane?

ethane;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[3-(methylamino)phenyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;propane has a molecular weight of 897.26 g/mol, XLogP of 6.56, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[[3-(methylamino)phenyl]methyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;propane is sourced from PubChem (CID 144949774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).