(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate

C28H27N9O10 — CID 175279310

IUPAC(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
SMILESCC(C(=O)C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)[C@@H]1C(C)n1cc(CNC(=O)OCc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C28H27N9O10/c1-15(25(38)24(32-29)27(40)46-13-17-3-7-20(8-4-17)36(42)43)23-22(26(39)31-23)16(2)35-12-19(33-34-35)11-30-28(41)47-14-18-5-9-21(10-6-18)37(44)45/h3-10,12,15-16,22-23H,11,13-14H2,1-2H3,(H,30,41)(H,31,39)/t15?,16?,22-,23-/m1/s1
InChIKeyTYBCOTDJNAGLOA-NFWVCLONSA-N
MW649.58 g/mol
LogP1.82
Rot. Bonds14

About (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate

(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate (PubChem CID 175279310) has the molecular formula C28H27N9O10 and a molecular weight of 649.58 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
PubChem CID175279310
Molecular FormulaC28H27N9O10
Molecular Weight649.58 g/mol
Exact Mass649.19
IUPAC Name(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
SMILESCC(C(=O)C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)[C@@H]1C(C)n1cc(CNC(=O)OCc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C28H27N9O10/c1-15(25(38)24(32-29)27(40)46-13-17-3-7-20(8-4-17)36(42)43)23-22(26(39)31-23)16(2)35-12-19(33-34-35)11-30-28(41)47-14-18-5-9-21(10-6-18)37(44)45/h3-10,12,15-16,22-23H,11,13-14H2,1-2H3,(H,30,41)(H,31,39)/t15?,16?,22-,23-/m1/s1
InChIKeyTYBCOTDJNAGLOA-NFWVCLONSA-N
XLogP1.82
TPSA264.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.58
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 (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
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 155099517
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 56625991
(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate
CID 11003342
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
[2-diazo-4-[(2R,3R)-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoyl] 4-nitrobenzoate
CID 155613610
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 58813283
(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate
CID 54172781
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 54393073
(4-nitrophenyl)methyl 4-[(2R,3R)-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 70572947

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
The IUPAC name of (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate (CID 175279310) is (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate is CC(C(=O)C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)[C@@H]1C(C)n1cc(CNC(=O)OCc2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
The InChIKey is TYBCOTDJNAGLOA-NFWVCLONSA-N. The full InChI is InChI=1S/C28H27N9O10/c1-15(25(38)24(32-29)27(40)46-13-17-3-7-20(8-4-17)36(42)43)23-22(26(39)31-23)16(2)35-12-19(33-34-35)11-30-28(41)47-14-18-5-9-21(10-6-18)37(44)45/h3-10,12,15-16,22-23H,11,13-14H2,1-2H3,(H,30,41)(H,31,39)/t15?,16?,22-,23-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate has a molecular weight of 649.58 g/mol, XLogP of 1.82, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-diazo-4-[(2R,3S)-3-[1-[4-[[(4-nitrophenyl)methoxycarbonylamino]methyl]triazol-1-yl]ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate is sourced from PubChem (CID 175279310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).