(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate

C50H76N8O15 — CID 157401259

IUPAC(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CC1.COC(=O)[C@@H]1CCN1.COC(=O)[C@@H]1CCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C1CC1.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](CCC(=O)O)C2CC2)cc1
InChIInChI=1S/C20H26N4O4.C15H24N2O5.C10H17NO4.C5H9NO2/c21-18(22)14-3-1-12(2-4-14)11-23-19(27)16-9-10-24(16)20(28)15(13-5-6-13)7-8-17(25)26;1-15(2,3)22-14(20)16-11(9-5-6-9)12(18)17-8-7-10(17)13(19)21-4;1-10(2,3)15-9(14)11-7(8(12)13)6-4-5-6;1-8-5(7)4-2-3-6-4/h1-4,13,15-16H,5-11H2,(H3,21,22)(H,23,27)(H,25,26);9-11H,5-8H2,1-4H3,(H,16,20);6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13);4,6H,2-3H2,1H3/t15-,16+;10-,11+;7-;4-/m1010/s1
InChIKeyBNEOWSYFLHVBKL-QKOQCVQASA-N
MW1029.20 g/mol
LogP3.04
Rot. Bonds17

About (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate

(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate (PubChem CID 157401259) has the molecular formula C50H76N8O15 and a molecular weight of 1029.20 g/mol. Its IUPAC name is (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate.

Molecular Properties

Compound Name(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate
PubChem CID157401259
Molecular FormulaC50H76N8O15
Molecular Weight1029.20 g/mol
Exact Mass1028.54
IUPAC Name(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CC1.COC(=O)[C@@H]1CCN1.COC(=O)[C@@H]1CCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C1CC1.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](CCC(=O)O)C2CC2)cc1
InChIInChI=1S/C20H26N4O4.C15H24N2O5.C10H17NO4.C5H9NO2/c21-18(22)14-3-1-12(2-4-14)11-23-19(27)16-9-10-24(16)20(28)15(13-5-6-13)7-8-17(25)26;1-15(2,3)22-14(20)16-11(9-5-6-9)12(18)17-8-7-10(17)13(19)21-4;1-10(2,3)15-9(14)11-7(8(12)13)6-4-5-6;1-8-5(7)4-2-3-6-4/h1-4,13,15-16H,5-11H2,(H3,21,22)(H,23,27)(H,25,26);9-11H,5-8H2,1-4H3,(H,16,20);6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13);4,6H,2-3H2,1H3/t15-,16+;10-,11+;7-;4-/m1010/s1
InChIKeyBNEOWSYFLHVBKL-QKOQCVQASA-N
XLogP3.04
TPSA335.48 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.20
LogP ≤ 53.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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'}

Analyze (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate with MolForge

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Related Compounds

(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-(2,3-dihydro-1H-inden-2-yl)-5-oxopentanoic acid
CID 149011559
tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 174657045
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]amino]acetyl]azetidine-2-carboxamide
CID 58877498
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 45140771
(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569520
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[(4-carbamimidoylphenyl)methyl]piperidine-2-carboxamide
CID 147687428
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
(2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
CID 153287072
1-(2-amino-4-methylpentanoyl)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 74433148
1-[2-[(2-amino-2-oxoethyl)amino]acetyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide
CID 156851567
(2R)-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 124583849

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate?
The IUPAC name of (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate (CID 157401259) is (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate.
What is the SMILES notation for (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate?
The canonical SMILES for (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate is CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CC1.COC(=O)[C@@H]1CCN1.COC(=O)[C@@H]1CCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C1CC1.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](CCC(=O)O)C2CC2)cc1.
What is the InChIKey of (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate?
The InChIKey is BNEOWSYFLHVBKL-QKOQCVQASA-N. The full InChI is InChI=1S/C20H26N4O4.C15H24N2O5.C10H17NO4.C5H9NO2/c21-18(22)14-3-1-12(2-4-14)11-23-19(27)16-9-10-24(16)20(28)15(13-5-6-13)7-8-17(25)26;1-15(2,3)22-14(20)16-11(9-5-6-9)12(18)17-8-7-10(17)13(19)21-4;1-10(2,3)15-9(14)11-7(8(12)13)6-4-5-6;1-8-5(7)4-2-3-6-4/h1-4,13,15-16H,5-11H2,(H3,21,22)(H,23,27)(H,25,26);9-11H,5-8H2,1-4H3,(H,16,20);6-7H,4-5H2,1-3H3,(H,11,14)(H,12,13);4,6H,2-3H2,1H3/t15-,16+;10-,11+;7-;4-/m1010/s1.
What are the key properties of (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate?
(4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate has a molecular weight of 1029.20 g/mol, XLogP of 3.04, 17 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-4-cyclopropyl-5-oxopentanoic acid;(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methyl (2S)-azetidine-2-carboxylate;methyl (2S)-1-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylate is sourced from PubChem (CID 157401259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).