tert-butyl (3R)-4-[(5S)-7-[(E)-2-bromo-3-methyliminoprop-1-enyl]-2-chloro-8,9-dihydro-5H-benzo[7]annulen-5-yl]-3-[2-(1-imidazol-1-ylcyclobutyl)ethylcarbamoyl]piperazine-1-carboxylate

C34H44BrClN6O3 — CID 143513122

IUPACtert-butyl (3R)-4-[(5S)-7-[(E)-2-bromo-3-methyliminoprop-1-enyl]-2-chloro-8,9-dihydro-5H-benzo[7]annulen-5-yl]-3-[2-(1-imidazol-1-ylcyclobutyl)ethylcarbamoyl]piperazine-1-carboxylate
SMILESC/N=C/C(Br)=C\C1=C[C@H](N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NCCC2(n3ccnc3)CCC2)c2ccc(Cl)cc2CC1
InChIInChI=1S/C34H44BrClN6O3/c1-33(2,3)45-32(44)40-16-17-42(30(22-40)31(43)39-13-12-34(10-5-11-34)41-15-14-38-23-41)29-19-24(18-26(35)21-37-4)6-7-25-20-27(36)8-9-28(25)29/h8-9,14-15,18-21,23,29-30H,5-7,10-13,16-17,22H2,1-4H3,(H,39,43)/b26-18+,37-21+/t29-,30+/m0/s1
InChIKeyFUAHQFFQGRLWLX-VLLORRENSA-N
MW700.12 g/mol
LogP6.44
Rot. Bonds8

About tert-butyl (3R)-4-[(5S)-7-[(E)-2-bromo-3-methyliminoprop-1-enyl]-2-chloro-8,9-dihydro-5H-benzo[7]annulen-5-yl]-3-[2-(1-imidazol-1-ylcyclobutyl)ethylcarbamoyl]piperazine-1-carboxylate

tert-butyl (3R)-4-[(5S)-7-[(E)-2-bromo-3-methyliminoprop-1-enyl]-2-chloro-8,9-dihydro-5H-benzo[7]annulen-5-yl]-3-[2-(1-imidazol-1-ylcyclobutyl)ethylcarbamoyl]piperazine-1-carboxylate (PubChem CID 143513122) has the molecular formula C34H44BrClN6O3 and a molecular weight of 700.12 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(5S)-7-[(E)-2-bromo-3-methyliminoprop-1-enyl]-2-chloro-8,9-dihydro-5H-benzo[7]annulen-5-yl]-3-[2-(1-imidazol-1-ylcyclobutyl)ethylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[(5S)-7-[(E)-2-bromo-3-methyliminoprop-1-enyl]-2-chloro-8,9-dihydro-5H-benzo[7]annulen-5-yl]-3-[2-(1-imidazol-1-ylcyclobutyl)ethylcarbamoyl]piperazine-1-carboxylate
PubChem CID143513122
Molecular FormulaC34H44BrClN6O3
Molecular Weight700.12 g/mol
Exact Mass698.23
IUPAC Nametert-butyl (3R)-4-[(5S)-7-[(E)-2-bromo-3-methyliminoprop-1-enyl]-2-chloro-8,9-dihydro-5H-benzo[7]annulen-5-yl]-3-[2-(1-imidazol-1-ylcyclobutyl)ethylcarbamoyl]piperazine-1-carboxylate
SMILESC/N=C/C(Br)=C\C1=C[C@H](N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NCCC2(n3ccnc3)CCC2)c2ccc(Cl)cc2CC1
InChIInChI=1S/C34H44BrClN6O3/c1-33(2,3)45-32(44)40-16-17-42(30(22-40)31(43)39-13-12-34(10-5-11-34)41-15-14-38-23-41)29-19-24(18-26(35)21-37-4)6-7-25-20-27(36)8-9-28(25)29/h8-9,14-15,18-21,23,29-30H,5-7,10-13,16-17,22H2,1-4H3,(H,39,43)/b26-18+,37-21+/t29-,30+/m0/s1
InChIKeyFUAHQFFQGRLWLX-VLLORRENSA-N
XLogP6.44
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.12
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[(5S)-7-[(E)-2-bromo-3-methyliminoprop-1-enyl]-2-chloro-8,9-dihydro-5H-benzo[7]annulen-5-yl]-3-[2-(1-imidazol-1-ylcyclobutyl)ethylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[(5S)-7-[(E)-2-bromo-3-methyliminoprop-1-enyl]-2-chloro-8,9-dihydro-5H-benzo[7]annulen-5-yl]-3-[2-(1-imidazol-1-ylcyclobutyl)ethylcarbamoyl]piperazine-1-carboxylate (CID 143513122) is tert-butyl (3R)-4-[(5S)-7-[(E)-2-bromo-3-methyliminoprop-1-enyl]-2-chloro-8,9-dihydro-5H-benzo[7]annulen-5-yl]-3-[2-(1-imidazol-1-ylcyclobutyl)ethylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[(5S)-7-[(E)-2-bromo-3-methyliminoprop-1-enyl]-2-chloro-8,9-dihydro-5H-benzo[7]annulen-5-yl]-3-[2-(1-imidazol-1-ylcyclobutyl)ethylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[(5S)-7-[(E)-2-bromo-3-methyliminoprop-1-enyl]-2-chloro-8,9-dihydro-5H-benzo[7]annulen-5-yl]-3-[2-(1-imidazol-1-ylcyclobutyl)ethylcarbamoyl]piperazine-1-carboxylate is C/N=C/C(Br)=C\C1=C[C@H](N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NCCC2(n3ccnc3)CCC2)c2ccc(Cl)cc2CC1.
What is the InChIKey of tert-butyl (3R)-4-[(5S)-7-[(E)-2-bromo-3-methyliminoprop-1-enyl]-2-chloro-8,9-dihydro-5H-benzo[7]annulen-5-yl]-3-[2-(1-imidazol-1-ylcyclobutyl)ethylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is FUAHQFFQGRLWLX-VLLORRENSA-N. The full InChI is InChI=1S/C34H44BrClN6O3/c1-33(2,3)45-32(44)40-16-17-42(30(22-40)31(43)39-13-12-34(10-5-11-34)41-15-14-38-23-41)29-19-24(18-26(35)21-37-4)6-7-25-20-27(36)8-9-28(25)29/h8-9,14-15,18-21,23,29-30H,5-7,10-13,16-17,22H2,1-4H3,(H,39,43)/b26-18+,37-21+/t29-,30+/m0/s1.
What are the key properties of tert-butyl (3R)-4-[(5S)-7-[(E)-2-bromo-3-methyliminoprop-1-enyl]-2-chloro-8,9-dihydro-5H-benzo[7]annulen-5-yl]-3-[2-(1-imidazol-1-ylcyclobutyl)ethylcarbamoyl]piperazine-1-carboxylate?
tert-butyl (3R)-4-[(5S)-7-[(E)-2-bromo-3-methyliminoprop-1-enyl]-2-chloro-8,9-dihydro-5H-benzo[7]annulen-5-yl]-3-[2-(1-imidazol-1-ylcyclobutyl)ethylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 700.12 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[(5S)-7-[(E)-2-bromo-3-methyliminoprop-1-enyl]-2-chloro-8,9-dihydro-5H-benzo[7]annulen-5-yl]-3-[2-(1-imidazol-1-ylcyclobutyl)ethylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 143513122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).