benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

C45H45N5O7 — CID 59869755

IUPACbenzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESO=C(NC(=NCCC[C@H]1C(=O)N(C(=O)NCc2cccc(Oc3ccccc3)c2)[C@@H]1CCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C45H45N5O7/c51-41-39(25-14-28-46-42(48-44(53)55-31-34-17-7-2-8-18-34)49-45(54)56-32-35-19-9-3-10-20-35)40(27-26-33-15-5-1-6-16-33)50(41)43(52)47-30-36-21-13-24-38(29-36)57-37-22-11-4-12-23-37/h1-13,15-24,29,39-40H,14,25-28,30-32H2,(H,47,52)(H2,46,48,49,53,54)/t39-,40-/m1/s1
InChIKeyVHQPJAQQJKWDHL-XRSDMRJBSA-N
MW767.88 g/mol
LogP8.14
Rot. Bonds15

About benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate

benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (PubChem CID 59869755) has the molecular formula C45H45N5O7 and a molecular weight of 767.88 g/mol. Its IUPAC name is benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
PubChem CID59869755
Molecular FormulaC45H45N5O7
Molecular Weight767.88 g/mol
Exact Mass767.33
IUPAC Namebenzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
SMILESO=C(NC(=NCCC[C@H]1C(=O)N(C(=O)NCc2cccc(Oc3ccccc3)c2)[C@@H]1CCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C45H45N5O7/c51-41-39(25-14-28-46-42(48-44(53)55-31-34-17-7-2-8-18-34)49-45(54)56-32-35-19-9-3-10-20-35)40(27-26-33-15-5-1-6-16-33)50(41)43(52)47-30-36-21-13-24-38(29-36)57-37-22-11-4-12-23-37/h1-13,15-24,29,39-40H,14,25-28,30-32H2,(H,47,52)(H2,46,48,49,53,54)/t39-,40-/m1/s1
InChIKeyVHQPJAQQJKWDHL-XRSDMRJBSA-N
XLogP8.14
TPSA147.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.88
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate
CID 59869904
(3R)-3-[3-(1-aminoethenylamino)propyl]-1-(1,3-diphenylpropan-2-ylcarbamoyl)-4-oxoazetidine-2-carboxylic acid;benzyl N-[N'-[3-[(3R,4R)-1-(1,3-diphenylpropan-2-ylcarbamoyl)-2-oxo-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 161308518
methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 70069630
benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 54102438
benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-(3-methylazetidine-1-carbonyl)-4-oxoazetidine-2-carboxylate
CID 20716009
benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate
CID 86612397
benzyl (3R)-1-(4-benzylpiperidine-1-carbonyl)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 59869830
benzyl N-[N'-[3-[(3S,4R)-2-oxo-4-phenylsulfanylazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 54149219
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
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
benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70952409

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The IUPAC name of benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate (CID 59869755) is benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is O=C(NC(=NCCC[C@H]1C(=O)N(C(=O)NCc2cccc(Oc3ccccc3)c2)[C@@H]1CCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
The InChIKey is VHQPJAQQJKWDHL-XRSDMRJBSA-N. The full InChI is InChI=1S/C45H45N5O7/c51-41-39(25-14-28-46-42(48-44(53)55-31-34-17-7-2-8-18-34)49-45(54)56-32-35-19-9-3-10-20-35)40(27-26-33-15-5-1-6-16-33)50(41)43(52)47-30-36-21-13-24-38(29-36)57-37-22-11-4-12-23-37/h1-13,15-24,29,39-40H,14,25-28,30-32H2,(H,47,52)(H2,46,48,49,53,54)/t39-,40-/m1/s1.
What are the key properties of benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate?
benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 767.88 g/mol, XLogP of 8.14, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 59869755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).