tert-butyl 4-[2-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]piperazine-1-carboxylate

C48H81N7O10 — CID 146360441

About tert-butyl 4-[2-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]piperazine-1-carboxylate (PubChem CID 146360441) has the molecular formula C48H81N7O10 and a molecular weight of 916.21 g/mol. Its IUPAC name is tert-butyl 4-[2-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]piperazine-1-carboxylate
• PubChem CID: 146360441
• Molecular Formula: C48H81N7O10
• Molecular Weight: 916.21 g/mol
• Exact Mass: 915.60
• IUPAC Name: tert-butyl 4-[2-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]piperazine-1-carboxylate
• SMILES: 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)CCN1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C48H81N7O10/c1-14-33(4)42(52(10)40(57)31-49-45(59)41(32(2)3)51(9)23-24-53-25-27-54(28-26-53)47(61)65-48(6,7)8)38(62-11)30-39(56)55-22-18-21-37(55)43(63-12)34(5)44(58)50-36(46(60)64-13)29-35-19-16-15-17-20-35/h15-17,19-20,32-34,36-38,41-43H,14,18,21-31H2,1-13H3,(H,49,59)(H,50,58)
• InChIKey: XAIUGZUOUIIKAX-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 179.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.21
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]piperazine-1-carboxylate (CID 146360441) is tert-butyl 4-[2-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]piperazine-1-carboxylate is 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)CCN1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]piperazine-1-carboxylate?

The InChIKey is XAIUGZUOUIIKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H81N7O10/c1-14-33(4)42(52(10)40(57)31-49-45(59)41(32(2)3)51(9)23-24-53-25-27-54(28-26-53)47(61)65-48(6,7)8)38(62-11)30-39(56)55-22-18-21-37(55)43(63-12)34(5)44(58)50-36(46(60)64-13)29-35-19-16-15-17-20-35/h15-17,19-20,32-34,36-38,41-43H,14,18,21-31H2,1-13H3,(H,49,59)(H,50,58).

What are the key properties of tert-butyl 4-[2-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 916.21 g/mol, XLogP of 3.43, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[1-[[2-[[3-methoxy-1-[2-[1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 146360441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).