(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

C72H79N9O10 — CID 161308518

IUPAC(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
SMILESC=C(N)NCCC[C@H]1C(=O)N(C(=O)NC(Cc2ccccc2)Cc2ccccc2)C1C(=O)O.O=C(NC(=NCCC[C@H]1C(=O)N(C(=O)NC(Cc2ccccc2)Cc2ccccc2)[C@@H]1CCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C47H49N5O6.C25H30N4O4/c53-43-41(27-16-30-48-44(50-46(55)57-33-38-23-12-4-13-24-38)51-47(56)58-34-39-25-14-5-15-26-39)42(29-28-35-17-6-1-7-18-35)52(43)45(54)49-40(31-36-19-8-2-9-20-36)32-37-21-10-3-11-22-37;1-17(26)27-14-8-13-21-22(24(31)32)29(23(21)30)25(33)28-20(15-18-9-4-2-5-10-18)16-19-11-6-3-7-12-19/h1-15,17-26,40-42H,16,27-34H2,(H,49,54)(H2,48,50,51,55,56);2-7,9-12,20-22,27H,1,8,13-16,26H2,(H,28,33)(H,31,32)/t41-,42-;21-,22?/m11/s1
InChIKeyVIORWTPRJFHMAR-UMERENSASA-N
MW1230.48 g/mol
LogP10.26
Rot. Bonds27

About (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

(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 (PubChem CID 161308518) has the molecular formula C72H79N9O10 and a molecular weight of 1230.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161308518
Molecular FormulaC72H79N9O10
Molecular Weight1230.48 g/mol
Exact Mass1229.59
IUPAC Name(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
SMILESC=C(N)NCCC[C@H]1C(=O)N(C(=O)NC(Cc2ccccc2)Cc2ccccc2)C1C(=O)O.O=C(NC(=NCCC[C@H]1C(=O)N(C(=O)NC(Cc2ccccc2)Cc2ccccc2)[C@@H]1CCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C47H49N5O6.C25H30N4O4/c53-43-41(27-16-30-48-44(50-46(55)57-33-38-23-12-4-13-24-38)51-47(56)58-34-39-25-14-5-15-26-39)42(29-28-35-17-6-1-7-18-35)52(43)45(54)49-40(31-36-19-8-2-9-20-36)32-37-21-10-3-11-22-37;1-17(26)27-14-8-13-21-22(24(31)32)29(23(21)30)25(33)28-20(15-18-9-4-2-5-10-18)16-19-11-6-3-7-12-19/h1-15,17-26,40-42H,16,27-34H2,(H,49,54)(H2,48,50,51,55,56);2-7,9-12,20-22,27H,1,8,13-16,26H2,(H,28,33)(H,31,32)/t41-,42-;21-,22?/m11/s1
InChIKeyVIORWTPRJFHMAR-UMERENSASA-N
XLogP10.26
TPSA263.19 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001230.48
LogP ≤ 510.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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'}

Analyze (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 with MolForge

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Related Compounds

benzyl N-[N'-[3-[(3R,4R)-2-oxo-1-[(3-phenoxyphenyl)methylcarbamoyl]-4-(2-phenylethyl)azetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 59869755
3-phenylpropyl 4-[(3R,4R)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-2-oxo-4-(2-phenylethyl)azetidine-1-carbonyl]piperazine-1-carboxylate
CID 59869904
methyl (2R,3S)-1-acetyl-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 70069630
benzyl (2S,3R)-3-[3-[bis(3-phenylpropanoylamino)methylideneamino]propyl]-4-oxo-1-(phenylcarbamoyl)azetidine-2-carboxylate
CID 86612397
benzyl 3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-1-(3-methylazetidine-1-carbonyl)-4-oxoazetidine-2-carboxylate
CID 20716009
benzyl N-[N'-[3-[(2R,3S)-1-acetyl-2-(benzenesulfonyl)-4-oxoazetidin-3-yl]propyl]-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 54102438
benzyl (3R)-1-(4-benzylpiperidine-1-carbonyl)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]propyl]-4-oxoazetidine-2-carboxylate
CID 59869830
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 (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-[4-[(dimethylamino)methyl]piperazine-1-carbonyl]-4-oxoazetidine-2-carboxylate
CID 20716010
(2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-4-oxo-3-(2-phenylethyl)azetidine-2-carboxylic acid
CID 118299487
benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70952409

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(N)NCCC[C@H]1C(=O)N(C(=O)NC(Cc2ccccc2)Cc2ccccc2)C1C(=O)O.O=C(NC(=NCCC[C@H]1C(=O)N(C(=O)NC(Cc2ccccc2)Cc2ccccc2)[C@@H]1CCc1ccccc1)NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is VIORWTPRJFHMAR-UMERENSASA-N. The full InChI is InChI=1S/C47H49N5O6.C25H30N4O4/c53-43-41(27-16-30-48-44(50-46(55)57-33-38-23-12-4-13-24-38)51-47(56)58-34-39-25-14-5-15-26-39)42(29-28-35-17-6-1-7-18-35)52(43)45(54)49-40(31-36-19-8-2-9-20-36)32-37-21-10-3-11-22-37;1-17(26)27-14-8-13-21-22(24(31)32)29(23(21)30)25(33)28-20(15-18-9-4-2-5-10-18)16-19-11-6-3-7-12-19/h1-15,17-26,40-42H,16,27-34H2,(H,49,54)(H2,48,50,51,55,56);2-7,9-12,20-22,27H,1,8,13-16,26H2,(H,28,33)(H,31,32)/t41-,42-;21-,22?/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 1230.48 g/mol, XLogP of 10.26, 27 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161308518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).