{
"ark": "ark:/c7614/q40v89v5g",
"cas": null,
"chemspider_id": 169040,
"doi": "10.17614/Q40V89V5G",
"elements": [
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"C",
"O",
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],
"exact mass": 547.279469309001,
"formula": "C30H37N5O5",
"inchi": "InChI=1S/C30H37N5O5/c1-18(2)25(34-28(39)19(3)31)26(37)24(20-11-6-5-7-12-20)30(17-36,27(38)21-13-8-9-14-22(21)32)35(4)29(40)23-15-10-16-33-23/h5-9,11-14,17,19,23-25,33H,1,10,15-16,31-32H2,2-4H3,(H,34,39)/t19-,23+,24?,25+,30+/m1/s1",
"inchikey": "QMLRGCQMEXZWGZ-PLDXUHMYSA-N",
"iupac_name": "(2S)-N-[(1R,2R,4S)-1-formyl-1-(2-λ1-azanylbenzene-3,4,5-triide-1-carbonyl)-4-[[(2R)-2-λ1-azanylpropanoyl]amino]-5-methyl-3-oxo-2-phenyl-hex-5-enyl]-N-methyl-pyrrolidine-2-carboxamide",
"molecular mass": 547.6452799999983,
"name": "(2s)-n-[(2r,5s)-5-(d-alanylamino)-1-(2-aminophenyl)-2-formyl-6-methyl-1,4-dioxo-3-phenyl-6-hepten-2-yl]-n-methyl-2-pyrrolidinecarboxamide",
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"dipole": [
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"dipoleMoment": 3.46,
"heatOfFormation": -629.74594,
"homo": -8.446,
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"orbitals": [
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"polarizability": 59.074797,
"rotational": [
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"surfaceArea": 449.12,
"volume": 659.23
},
"pointGroup": "C1",
"pubchem_cid": "194853",
"shortdoi": "10/f3bhrc",
"smiles": "O=C[C@](C(=O)c1ccccc1N)(N(C(=O)[C@@H]1CCCN1)C)[C@H](C(=O)[C@H](C(=C)C)NC(=O)[C@H](N)C)c1ccccc1",
"synonyms": "",
"tags": [
"alkene",
"hydrophilic",
"amide",
"alkyl",
"aromatic",
"benzene_ring",
"carbonyl",
"ketone",
"aldehyde",
"donor",
"ring"
],
"wiki": ""
}