tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate

C41H52N10O10 — CID 178003520

About tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate (PubChem CID 178003520) has the molecular formula C41H52N10O10 and a molecular weight of 844.93 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate
• PubChem CID: 178003520
• Molecular Formula: C41H52N10O10
• Molecular Weight: 844.93 g/mol
• Exact Mass: 844.39
• IUPAC Name: tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate
• SMILES: C=Nc1cc(C(N)=O)cc(OC)c1N(C/C=C/CNc1c(OC/C=C\CN2CCN(C(=O)OC(C)(C)C)CC2=O)cc(C=O)cc1[N+](=O)[O-])CNC(=O)c1cc(C)nn1CC
• InChI: InChI=1S/C41H52N10O10/c1-8-50-32(19-27(2)46-50)39(55)45-26-49(37-30(43-6)22-29(38(42)54)23-34(37)59-7)15-10-9-13-44-36-31(51(57)58)20-28(25-52)21-33(36)60-18-12-11-14-47-16-17-48(24-35(47)53)40(56)61-41(3,4)5/h9-12,19-23,25,44H,6,8,13-18,24,26H2,1-5,7H3,(H2,42,54)(H,45,55)/b10-9+,12-11-
• InChIKey: FAPUTDRYHCHPCC-PVHUKWJHSA-N
• XLogP: 4.25
• TPSA: 246.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.93
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate (CID 178003520) is tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate is C=Nc1cc(C(N)=O)cc(OC)c1N(C/C=C/CNc1c(OC/C=C\CN2CCN(C(=O)OC(C)(C)C)CC2=O)cc(C=O)cc1[N+](=O)[O-])CNC(=O)c1cc(C)nn1CC.

What is the InChIKey of tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate?

The InChIKey is FAPUTDRYHCHPCC-PVHUKWJHSA-N. The full InChI is InChI=1S/C41H52N10O10/c1-8-50-32(19-27(2)46-50)39(55)45-26-49(37-30(43-6)22-29(38(42)54)23-34(37)59-7)15-10-9-13-44-36-31(51(57)58)20-28(25-52)21-33(36)60-18-12-11-14-47-16-17-48(24-35(47)53)40(56)61-41(3,4)5/h9-12,19-23,25,44H,6,8,13-18,24,26H2,1-5,7H3,(H2,42,54)(H,45,55)/b10-9+,12-11-.

What are the key properties of tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate?

tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 844.93 g/mol, XLogP of 4.25, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(Z)-4-[2-[[(E)-4-[4-carbamoyl-N-[[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]methyl]-2-methoxy-6-(methylideneamino)anilino]but-2-enyl]amino]-5-formyl-3-nitrophenoxy]but-2-enyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 178003520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).