tert-butyl 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane

C43H73N5O8 — CID 144940774

About tert-butyl 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane

tert-butyl 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane (PubChem CID 144940774) has the molecular formula C43H73N5O8 and a molecular weight of 788.08 g/mol. Its IUPAC name is tert-butyl 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane
• PubChem CID: 144940774
• Molecular Formula: C43H73N5O8
• Molecular Weight: 788.08 g/mol
• Exact Mass: 787.55
• IUPAC Name: tert-butyl 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane
• SMILES: CCC.COC(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)C(C1CCCCC1)N(C)C(=O)CNC(=O)C(C)(C)N
• InChI: InChI=1S/C40H65N5O8.C3H8/c1-26(36(48)43-29(37(49)53-39(2,3)4)23-27-17-12-10-13-18-27)35(52-9)30-21-16-22-45(30)32(46)24-31(51-8)34(28-19-14-11-15-20-28)44(7)33(47)25-42-38(50)40(5,6)41;1-3-2/h10,12-13,17-18,26,28-31,34-35H,11,14-16,19-25,41H2,1-9H3,(H,42,50)(H,43,48);3H2,1-2H3
• InChIKey: CFFGRHJUZGMDBR-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 169.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	788.08
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane?

The IUPAC name of tert-butyl 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane (CID 144940774) is tert-butyl 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane.

What is the SMILES notation for tert-butyl 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane?

The canonical SMILES for tert-butyl 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane is CCC.COC(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)C(C1CCCCC1)N(C)C(=O)CNC(=O)C(C)(C)N.

What is the InChIKey of tert-butyl 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane?

The InChIKey is CFFGRHJUZGMDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65N5O8.C3H8/c1-26(36(48)43-29(37(49)53-39(2,3)4)23-27-17-12-10-13-18-27)35(52-9)30-21-16-22-45(30)32(46)24-31(51-8)34(28-19-14-11-15-20-28)44(7)33(47)25-42-38(50)40(5,6)41;1-3-2/h10,12-13,17-18,26,28-31,34-35H,11,14-16,19-25,41H2,1-9H3,(H,42,50)(H,43,48);3H2,1-2H3.

What are the key properties of tert-butyl 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane?

tert-butyl 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane has a molecular weight of 788.08 g/mol, XLogP of 4.78, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane is sourced from PubChem (CID 144940774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).