[2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate

C22H25N5O9 — CID 155613610

IUPAC[2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate
SMILESCC(C(=O)C(=[N+]=[N-])C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)[C@@H]1C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H25N5O9/c1-10(15-14(18(29)25-15)11(2)24-21(32)36-22(3,4)5)17(28)16(26-23)20(31)35-19(30)12-6-8-13(9-7-12)27(33)34/h6-11,14-15H,1-5H3,(H,24,32)(H,25,29)/t10?,11?,14-,15-/m1/s1
InChIKeyRAOHLDGTOILJMP-FWFPMQDGSA-N
MW503.47 g/mol
LogP1.18
Rot. Bonds8

About [2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate

[2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate (PubChem CID 155613610) has the molecular formula C22H25N5O9 and a molecular weight of 503.47 g/mol. Its IUPAC name is [2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate
PubChem CID155613610
Molecular FormulaC22H25N5O9
Molecular Weight503.47 g/mol
Exact Mass503.17
IUPAC Name[2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate
SMILESCC(C(=O)C(=[N+]=[N-])C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)[C@@H]1C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H25N5O9/c1-10(15-14(18(29)25-15)11(2)24-21(32)36-22(3,4)5)17(28)16(26-23)20(31)35-19(30)12-6-8-13(9-7-12)27(33)34/h6-11,14-15H,1-5H3,(H,24,32)(H,25,29)/t10?,11?,14-,15-/m1/s1
InChIKeyRAOHLDGTOILJMP-FWFPMQDGSA-N
XLogP1.18
TPSA207.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 155099517
[(4R)-2-diazo-4-[(2S,3S)-4-hydroxy-3-[(1R)-1-hydroxyethyl]azetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate
CID 171768155
(4-nitrophenyl)methyl (4R)-2-diazo-4-[(3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 135745735
(4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate
CID 155099635
2-diazo-4-[(2R,3R)-3-[1-(methoxycarbothioylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoic acid
CID 175279333
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
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CID 46210820
[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl] 4-nitrobenzoate
CID 176816511
tert-butyl N-[(2S)-1-[methoxy-(4-nitrobenzoyl)amino]-1-oxopropan-2-yl]carbamate
CID 88660399
[(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate
CID 102268769
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 56625991

Frequently Asked Questions

What is the IUPAC name of [2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate?
The IUPAC name of [2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate (CID 155613610) is [2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate.
What is the SMILES notation for [2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate?
The canonical SMILES for [2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate is CC(C(=O)C(=[N+]=[N-])C(=O)OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)[C@@H]1C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of [2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate?
The InChIKey is RAOHLDGTOILJMP-FWFPMQDGSA-N. The full InChI is InChI=1S/C22H25N5O9/c1-10(15-14(18(29)25-15)11(2)24-21(32)36-22(3,4)5)17(28)16(26-23)20(31)35-19(30)12-6-8-13(9-7-12)27(33)34/h6-11,14-15H,1-5H3,(H,24,32)(H,25,29)/t10?,11?,14-,15-/m1/s1.
What are the key properties of [2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate?
[2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate has a molecular weight of 503.47 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate is sourced from PubChem (CID 155613610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).