tert-butyl 4-[N'-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-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]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate

C43H71N7O9 — CID 144975252

About tert-butyl 4-[N'-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-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]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-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]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 144975252) has the molecular formula C43H71N7O9 and a molecular weight of 830.08 g/mol. Its IUPAC name is tert-butyl 4-[N'-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-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]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[N'-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-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]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate
• PubChem CID: 144975252
• Molecular Formula: C43H71N7O9
• Molecular Weight: 830.08 g/mol
• Exact Mass: 829.53
• IUPAC Name: tert-butyl 4-[N'-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-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]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C/N=C(\N(C)C)N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C43H71N7O9/c1-13-29(2)37(47(9)36(52)28-44-41(46(7)8)48-22-24-49(25-23-48)42(55)59-43(4,5)6)34(56-10)27-35(51)50-21-17-20-33(50)38(57-11)30(3)39(53)45-32(40(54)58-12)26-31-18-15-14-16-19-31/h14-16,18-19,29-30,32-34,37-38H,13,17,20-28H2,1-12H3,(H,45,53)/b44-41+/t29?,30?,32-,33?,34?,37?,38?/m0/s1
• InChIKey: DARNUNSLODCWTJ-KVYQRCIRSA-N
• XLogP: 3.28
• TPSA: 162.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	830.08
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-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]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[N'-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-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]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate (CID 144975252) is tert-butyl 4-[N'-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-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]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[N'-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-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]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[N'-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-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]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C/N=C(\N(C)C)N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[N'-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-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]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate?

The InChIKey is DARNUNSLODCWTJ-KVYQRCIRSA-N. The full InChI is InChI=1S/C43H71N7O9/c1-13-29(2)37(47(9)36(52)28-44-41(46(7)8)48-22-24-49(25-23-48)42(55)59-43(4,5)6)34(56-10)27-35(51)50-21-17-20-33(50)38(57-11)30(3)39(53)45-32(40(54)58-12)26-31-18-15-14-16-19-31/h14-16,18-19,29-30,32-34,37-38H,13,17,20-28H2,1-12H3,(H,45,53)/b44-41+/t29?,30?,32-,33?,34?,37?,38?/m0/s1.

What are the key properties of tert-butyl 4-[N'-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-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]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate?

tert-butyl 4-[N'-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-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]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 830.08 g/mol, XLogP of 3.28, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[N'-[2-[[3-methoxy-1-[2-[1-methoxy-3-[[(2S)-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]-N,N-dimethylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 144975252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).