benzyl 2-[N-[2-(4-bromophenyl)-2-oxoethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazolidine-1-carboxylate

C30H37BrN4O7 — CID 66810156

IUPACbenzyl 2-[N-[2-(4-bromophenyl)-2-oxoethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N=C(N(CC(=O)c1ccc(Br)cc1)C(=O)OC(C)(C)C)N1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C30H37BrN4O7/c1-29(2,3)41-26(37)32-25(34-17-10-18-35(34)28(39)40-20-21-11-8-7-9-12-21)33(27(38)42-30(4,5)6)19-24(36)22-13-15-23(31)16-14-22/h7-9,11-16H,10,17-20H2,1-6H3
InChIKeyLSMUCJPZXYENQU-UHFFFAOYSA-N
MW645.55 g/mol
LogP6.42
Rot. Bonds5

About benzyl 2-[N-[2-(4-bromophenyl)-2-oxoethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazolidine-1-carboxylate

benzyl 2-[N-[2-(4-bromophenyl)-2-oxoethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazolidine-1-carboxylate (PubChem CID 66810156) has the molecular formula C30H37BrN4O7 and a molecular weight of 645.55 g/mol. Its IUPAC name is benzyl 2-[N-[2-(4-bromophenyl)-2-oxoethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[N-[2-(4-bromophenyl)-2-oxoethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazolidine-1-carboxylate
PubChem CID66810156
Molecular FormulaC30H37BrN4O7
Molecular Weight645.55 g/mol
Exact Mass644.18
IUPAC Namebenzyl 2-[N-[2-(4-bromophenyl)-2-oxoethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N=C(N(CC(=O)c1ccc(Br)cc1)C(=O)OC(C)(C)C)N1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C30H37BrN4O7/c1-29(2,3)41-26(37)32-25(34-17-10-18-35(34)28(39)40-20-21-11-8-7-9-12-21)33(27(38)42-30(4,5)6)19-24(36)22-13-15-23(31)16-14-22/h7-9,11-16H,10,17-20H2,1-6H3
InChIKeyLSMUCJPZXYENQU-UHFFFAOYSA-N
XLogP6.42
TPSA118.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.55
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-O-benzyl 2-O-tert-butyl 4,7-dihydro-3H-diazepine-1,2-dicarboxylate
CID 11370987
benzyl 2-cyanopyrazolidine-1-carboxylate
CID 11564880
benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate
CID 59455623
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
benzyl 2-(benzylcarbamoyl)pyrazolidine-1-carboxylate
CID 5005887
2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22902175
benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate
CID 59837774
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 164791293
1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate
CID 53442652

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[N-[2-(4-bromophenyl)-2-oxoethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazolidine-1-carboxylate?
The IUPAC name of benzyl 2-[N-[2-(4-bromophenyl)-2-oxoethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazolidine-1-carboxylate (CID 66810156) is benzyl 2-[N-[2-(4-bromophenyl)-2-oxoethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[N-[2-(4-bromophenyl)-2-oxoethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[N-[2-(4-bromophenyl)-2-oxoethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazolidine-1-carboxylate is CC(C)(C)OC(=O)N=C(N(CC(=O)c1ccc(Br)cc1)C(=O)OC(C)(C)C)N1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[N-[2-(4-bromophenyl)-2-oxoethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazolidine-1-carboxylate?
The InChIKey is LSMUCJPZXYENQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37BrN4O7/c1-29(2,3)41-26(37)32-25(34-17-10-18-35(34)28(39)40-20-21-11-8-7-9-12-21)33(27(38)42-30(4,5)6)19-24(36)22-13-15-23(31)16-14-22/h7-9,11-16H,10,17-20H2,1-6H3.
What are the key properties of benzyl 2-[N-[2-(4-bromophenyl)-2-oxoethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazolidine-1-carboxylate?
benzyl 2-[N-[2-(4-bromophenyl)-2-oxoethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazolidine-1-carboxylate has a molecular weight of 645.55 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[N-[2-(4-bromophenyl)-2-oxoethyl]-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]pyrazolidine-1-carboxylate is sourced from PubChem (CID 66810156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).