3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate

C44H54N6O10 — CID 20715730

IUPAC3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
SMILESCCN(CCCC1C(=O)N(C(=O)N2CCN(C(=O)OC(C)C(C)C)CC2)C1C(=O)OCc1ccccc1)/C(=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C44H54N6O10/c1-5-47(40(45-41(53)58-29-34-18-11-7-12-19-34)46-42(54)59-30-35-20-13-8-14-21-35)23-15-22-36-37(39(52)57-28-33-16-9-6-10-17-33)50(38(36)51)43(55)48-24-26-49(27-25-48)44(56)60-32(4)31(2)3/h6-14,16-21,31-32,36-37H,5,15,22-30H2,1-4H3,(H,45,46,53,54)
InChIKeyJQVHVMGNMKJCSX-UHFFFAOYSA-N
MW826.95 g/mol
LogP6.20
Rot. Bonds14

About 3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate

3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 20715730) has the molecular formula C44H54N6O10 and a molecular weight of 826.95 g/mol. Its IUPAC name is 3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
PubChem CID20715730
Molecular FormulaC44H54N6O10
Molecular Weight826.95 g/mol
Exact Mass826.39
IUPAC Name3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
SMILESCCN(CCCC1C(=O)N(C(=O)N2CCN(C(=O)OC(C)C(C)C)CC2)C1C(=O)OCc1ccccc1)/C(=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C44H54N6O10/c1-5-47(40(45-41(53)58-29-34-18-11-7-12-19-34)46-42(54)59-30-35-20-13-8-14-21-35)23-15-22-36-37(39(52)57-28-33-16-9-6-10-17-33)50(38(36)51)43(55)48-24-26-49(27-25-48)44(56)60-32(4)31(2)3/h6-14,16-21,31-32,36-37H,5,15,22-30H2,1-4H3,(H,45,46,53,54)
InChIKeyJQVHVMGNMKJCSX-UHFFFAOYSA-N
XLogP6.20
TPSA176.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.95
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-methylbutan-2-yl 4-[(3R)-3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
CID 59869768
ethane;3-methylbutan-2-yl 4-[(3R)-3-[3-(ethylamino)propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate
CID 158770055
benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate
CID 20716010
benzyl (3R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate
CID 59869926
benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-(3-methylazetidine-1-carbonyl)-4-oxoazetidine-2-carboxylate
CID 20716009
benzyl 3-[2-[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]ethyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
CID 20715998
benzyl (3R)-1-(4-benzylpiperidine-1-carbonyl)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 59869830
benzyl (3R)-3-[[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperidine-1-carbonyl)azetidine-2-carboxylate
CID 91243861
benzyl (3R)-3-[[1-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(6-phenylhexanoyl)piperazine-1-carbonyl]azetidine-2-carboxylate
CID 59869833
benzyl (3R)-3-[[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-(piperazine-1-carbonyl)azetidine-2-carboxylate
CID 59869886
benzyl 3-[[1-[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-3-yl]methyl]-4-oxo-1-[4-(4-phenylbutylsulfonyl)piperazine-1-carbonyl]azetidine-2-carboxylate
CID 20715989
methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 70069630

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of 3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate (CID 20715730) is 3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for 3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for 3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate is CCN(CCCC1C(=O)N(C(=O)N2CCN(C(=O)OC(C)C(C)C)CC2)C1C(=O)OCc1ccccc1)/C(=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of 3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is JQVHVMGNMKJCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N6O10/c1-5-47(40(45-41(53)58-29-34-18-11-7-12-19-34)46-42(54)59-30-35-20-13-8-14-21-35)23-15-22-36-37(39(52)57-28-33-16-9-6-10-17-33)50(38(36)51)43(55)48-24-26-49(27-25-48)44(56)60-32(4)31(2)3/h6-14,16-21,31-32,36-37H,5,15,22-30H2,1-4H3,(H,45,46,53,54).
What are the key properties of 3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate?
3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 826.95 g/mol, XLogP of 6.20, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 4-[3-[3-[[(E)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-ethylamino]propyl]-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 20715730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).