(2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid

C32H43N9O12S2 — CID 138524089

IUPAC(2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=N/O[C@](C)(C(=O)O)[C@H]2CCc3cc([C@H]4CN=C(NCCN)N4)ccc3O2)C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)cs1
InChIInChI=1S/C32H43N9O12S2/c1-30(2,3)51-29(46)39-28-37-19(15-54-28)22(24(42)38-23-25(43)41(31(23,4)5)53-55(47,48)49)40-52-32(6,26(44)45)21-10-8-17-13-16(7-9-20(17)50-21)18-14-35-27(36-18)34-12-11-33/h7,9,13,15,18,21,23H,8,10-12,14,33H2,1-6H3,(H,38,42)(H,44,45)(H2,34,35,36)(H,37,39,46)(H,47,48,49)/b40-22-/t18-,21-,23-,32+/m1/s1
InChIKeyCMCYGNBVXFWIDU-NXPYBNTOSA-N
MW809.88 g/mol
LogP0.84
Rot. Bonds13

About (2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid

(2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 138524089) has the molecular formula C32H43N9O12S2 and a molecular weight of 809.88 g/mol. Its IUPAC name is (2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid
PubChem CID138524089
Molecular FormulaC32H43N9O12S2
Molecular Weight809.88 g/mol
Exact Mass809.25
IUPAC Name(2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=N/O[C@](C)(C(=O)O)[C@H]2CCc3cc([C@H]4CN=C(NCCN)N4)ccc3O2)C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)cs1
InChIInChI=1S/C32H43N9O12S2/c1-30(2,3)51-29(46)39-28-37-19(15-54-28)22(24(42)38-23-25(43)41(31(23,4)5)53-55(47,48)49)40-52-32(6,26(44)45)21-10-8-17-13-16(7-9-20(17)50-21)18-14-35-27(36-18)34-12-11-33/h7,9,13,15,18,21,23H,8,10-12,14,33H2,1-6H3,(H,38,42)(H,44,45)(H2,34,35,36)(H,37,39,46)(H,47,48,49)/b40-22-/t18-,21-,23-,32+/m1/s1
InChIKeyCMCYGNBVXFWIDU-NXPYBNTOSA-N
XLogP0.84
TPSA294.79 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.88
LogP ≤ 50.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid with MolForge

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Related Compounds

(2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
CID 138524220
2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
CID 138524221
[3-[[(2Z)-2-[2-[6-[6-(2-aminoethylamino)-1-(azetidin-3-ylmethyl)pyridin-1-ium-3-yl]-3,4-dihydro-2H-chromen-2-yl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
CID 138527659
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-(3,4-dihydro-2H-chromen-2-yl)propanoic acid
CID 175973179
(2R)-2-[(2R)-6-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
CID 138524212
(2S)-2-[(2R)-6-[N'-[[4-(aminomethyl)cyclohexyl]methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
CID 175982033
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[(4S)-4-[3-(methylamino)propyl]-4,5-dihydro-1H-imidazol-2-yl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 178168802
[(3S)-3-[[(2Z)-2-[(2S)-2-[(2R)-6-[1-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate
CID 138524053
(2S)-2-[(2R)-6-[N'-[(1S,3R)-3-aminocyclopentyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
CID 168763123
(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-[(2R)-6-[N'-[(3S)-pyrrolidin-3-yl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 168891440
2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-(methylamino)-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-[6-[N'-(3-pyrrolidin-2-ylpropyl)carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 170736305
(2S)-2-[(2R)-6-[N'-[(4-amino-4-methylcyclohexyl)methyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
CID 170736292

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid?
The IUPAC name of (2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid (CID 138524089) is (2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid?
The canonical SMILES for (2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid is CC(C)(C)OC(=O)Nc1nc(/C(=N/O[C@](C)(C(=O)O)[C@H]2CCc3cc([C@H]4CN=C(NCCN)N4)ccc3O2)C(=O)N[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)cs1.
What is the InChIKey of (2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid?
The InChIKey is CMCYGNBVXFWIDU-NXPYBNTOSA-N. The full InChI is InChI=1S/C32H43N9O12S2/c1-30(2,3)51-29(46)39-28-37-19(15-54-28)22(24(42)38-23-25(43)41(31(23,4)5)53-55(47,48)49)40-52-32(6,26(44)45)21-10-8-17-13-16(7-9-20(17)50-21)18-14-35-27(36-18)34-12-11-33/h7,9,13,15,18,21,23H,8,10-12,14,33H2,1-6H3,(H,38,42)(H,44,45)(H2,34,35,36)(H,37,39,46)(H,47,48,49)/b40-22-/t18-,21-,23-,32+/m1/s1.
What are the key properties of (2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid?
(2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 809.88 g/mol, XLogP of 0.84, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-6-[(5S)-2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 138524089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).