phenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate

C36H44N4O5Si — CID 54107307

IUPACphenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate
SMILESCC(C)(C)[Si](C)(C)N1C(=O)[C@H](CCCCN=C(NC(=O)Oc2ccccc2)NC(=O)Oc2ccccc2)[C@H]1C=Cc1ccccc1
InChIInChI=1S/C36H44N4O5Si/c1-36(2,3)46(4,5)40-31(25-24-27-17-9-6-10-18-27)30(32(40)41)23-15-16-26-37-33(38-34(42)44-28-19-11-7-12-20-28)39-35(43)45-29-21-13-8-14-22-29/h6-14,17-22,24-25,30-31H,15-16,23,26H2,1-5H3,(H2,37,38,39,42,43)/t30-,31-/m1/s1
InChIKeyNEQULAAEYQRWSO-FIRIVFDPSA-N
MW640.86 g/mol
LogP7.64
Rot. Bonds10

About phenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate

phenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate (PubChem CID 54107307) has the molecular formula C36H44N4O5Si and a molecular weight of 640.86 g/mol. Its IUPAC name is phenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

Compound Namephenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate
PubChem CID54107307
Molecular FormulaC36H44N4O5Si
Molecular Weight640.86 g/mol
Exact Mass640.31
IUPAC Namephenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate
SMILESCC(C)(C)[Si](C)(C)N1C(=O)[C@H](CCCCN=C(NC(=O)Oc2ccccc2)NC(=O)Oc2ccccc2)[C@H]1C=Cc1ccccc1
InChIInChI=1S/C36H44N4O5Si/c1-36(2,3)46(4,5)40-31(25-24-27-17-9-6-10-18-27)30(32(40)41)23-15-16-26-37-33(38-34(42)44-28-19-11-7-12-20-28)39-35(43)45-29-21-13-8-14-22-29/h6-14,17-22,24-25,30-31H,15-16,23,26H2,1-5H3,(H2,37,38,39,42,43)/t30-,31-/m1/s1
InChIKeyNEQULAAEYQRWSO-FIRIVFDPSA-N
XLogP7.64
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.86
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze phenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate with MolForge

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Related Compounds

CID 67883485
CID 67883485
methyl 4-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]butanoate
CID 102264161
phenyl 3-benzyl-2-oxo-4-(2-phenylethenyl)azetidine-1-carboxylate
CID 54273586
(3S,4R)-3-butyl-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 101007675
methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 70069630
phenyl N-phenoxycarbonylcarbamate
CID 11043392
phenyl N-(N-tert-butyl-C-phenylcarbonimidoyl)carbamate
CID 23660943
tert-butyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate
CID 53254258
phenyl N-(N-tert-butyl-C-methylcarbonimidoyl)carbamate
CID 23660946
6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexanoic acid
CID 59630575
9H-fluoren-9-ylmethyl (3S)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propyl]-5-oxo-1,2-oxazolidine-2-carboxylate
CID 132608456
2-phenylethyl 4-[(3R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]-4-oxoazetidine-1-carbonyl]piperazine-1-carboxylate
CID 59869915

Frequently Asked Questions

What is the IUPAC name of phenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate?
The IUPAC name of phenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate (CID 54107307) is phenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate.
What is the SMILES notation for phenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate?
The canonical SMILES for phenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate is CC(C)(C)[Si](C)(C)N1C(=O)[C@H](CCCCN=C(NC(=O)Oc2ccccc2)NC(=O)Oc2ccccc2)[C@H]1C=Cc1ccccc1.
What is the InChIKey of phenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate?
The InChIKey is NEQULAAEYQRWSO-FIRIVFDPSA-N. The full InChI is InChI=1S/C36H44N4O5Si/c1-36(2,3)46(4,5)40-31(25-24-27-17-9-6-10-18-27)30(32(40)41)23-15-16-26-37-33(38-34(42)44-28-19-11-7-12-20-28)39-35(43)45-29-21-13-8-14-22-29/h6-14,17-22,24-25,30-31H,15-16,23,26H2,1-5H3,(H2,37,38,39,42,43)/t30-,31-/m1/s1.
What are the key properties of phenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate?
phenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 640.86 g/mol, XLogP of 7.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 54107307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).