6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid

C40H58N2O12 — CID 158265138

IUPAC6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid
SMILESCC(C)CC(CC(=O)C(O)C(Cc1ccccc1)NC(=O)O)C(=O)O.CC(C)CC(CC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H33NO6.C18H25NO6/c1-14(2)11-16(20(26)27)13-18(24)19(25)17(12-15-9-7-6-8-10-15)23-21(28)29-22(3,4)5;1-11(2)8-13(17(22)23)10-15(20)16(21)14(19-18(24)25)9-12-6-4-3-5-7-12/h6-10,14,16-17,19,25H,11-13H2,1-5H3,(H,23,28)(H,26,27);3-7,11,13-14,16,19,21H,8-10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyGIIOTSKVTJRBPG-UHFFFAOYSA-N
MW758.91 g/mol
LogP5.12
Rot. Bonds20

About 6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid

6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid (PubChem CID 158265138) has the molecular formula C40H58N2O12 and a molecular weight of 758.91 g/mol. Its IUPAC name is 6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid.

Molecular Properties

Compound Name6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid
PubChem CID158265138
Molecular FormulaC40H58N2O12
Molecular Weight758.91 g/mol
Exact Mass758.40
IUPAC Name6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid
SMILESCC(C)CC(CC(=O)C(O)C(Cc1ccccc1)NC(=O)O)C(=O)O.CC(C)CC(CC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H33NO6.C18H25NO6/c1-14(2)11-16(20(26)27)13-18(24)19(25)17(12-15-9-7-6-8-10-15)23-21(28)29-22(3,4)5;1-11(2)8-13(17(22)23)10-15(20)16(21)14(19-18(24)25)9-12-6-4-3-5-7-12/h6-10,14,16-17,19,25H,11-13H2,1-5H3,(H,23,28)(H,26,27);3-7,11,13-14,16,19,21H,8-10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyGIIOTSKVTJRBPG-UHFFFAOYSA-N
XLogP5.12
TPSA236.86 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.91
LogP ≤ 55.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 11200656
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
(2R,5S,6R)-6-acetamido-5-hydroxy-7-(4-hydroxyphenyl)-2-(2-methylpropyl)-4-oxoheptanoic acid
CID 158635306
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoate
CID 13267555
ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate
CID 11071063
6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid
CID 21125904
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665

Frequently Asked Questions

What is the IUPAC name of 6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid?
The IUPAC name of 6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid (CID 158265138) is 6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid.
What is the SMILES notation for 6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid?
The canonical SMILES for 6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid is CC(C)CC(CC(=O)C(O)C(Cc1ccccc1)NC(=O)O)C(=O)O.CC(C)CC(CC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid?
The InChIKey is GIIOTSKVTJRBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO6.C18H25NO6/c1-14(2)11-16(20(26)27)13-18(24)19(25)17(12-15-9-7-6-8-10-15)23-21(28)29-22(3,4)5;1-11(2)8-13(17(22)23)10-15(20)16(21)14(19-18(24)25)9-12-6-4-3-5-7-12/h6-10,14,16-17,19,25H,11-13H2,1-5H3,(H,23,28)(H,26,27);3-7,11,13-14,16,19,21H,8-10H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid?
6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid has a molecular weight of 758.91 g/mol, XLogP of 5.12, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carboxyamino)-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid;5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid is sourced from PubChem (CID 158265138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).