(5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid

C21H35NO7 — CID 10525791

IUPAC(5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid
SMILESCC(C)C(CC(=O)[C@H](CC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H35NO7/c1-13(2)15(19(25)26)11-17(23)16(22-20(27)29-21(3,4)5)12-18(24)28-14-9-7-6-8-10-14/h13-16H,6-12H2,1-5H3,(H,22,27)(H,25,26)/t15?,16-/m0/s1
InChIKeyMLDGZGOYMZTHMX-LYKKTTPLSA-N
MW413.51 g/mol
LogP3.46
Rot. Bonds9

About (5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid

(5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid (PubChem CID 10525791) has the molecular formula C21H35NO7 and a molecular weight of 413.51 g/mol. Its IUPAC name is (5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid.

Molecular Properties

Compound Name(5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid
PubChem CID10525791
Molecular FormulaC21H35NO7
Molecular Weight413.51 g/mol
Exact Mass413.24
IUPAC Name(5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid
SMILESCC(C)C(CC(=O)[C@H](CC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H35NO7/c1-13(2)15(19(25)26)11-17(23)16(22-20(27)29-21(3,4)5)12-18(24)28-14-9-7-6-8-10-14/h13-16H,6-12H2,1-5H3,(H,22,27)(H,25,26)/t15?,16-/m0/s1
InChIKeyMLDGZGOYMZTHMX-LYKKTTPLSA-N
XLogP3.46
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate
CID 10714013
N-cyclohexylcyclohexanamine;(2R)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 122173545
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
CID 138109289
cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138108432
cyclopentyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 68700756
5-cyclopentyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68967684
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
cyclopentyl (2S)-2-amino-4-methylpentanoate;cyclopentyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride
CID 159324937
CID 89270420
CID 89270420
5-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487677
(2S)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171702983
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052

Frequently Asked Questions

What is the IUPAC name of (5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid?
The IUPAC name of (5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid (CID 10525791) is (5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid.
What is the SMILES notation for (5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid?
The canonical SMILES for (5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid is CC(C)C(CC(=O)[C@H](CC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid?
The InChIKey is MLDGZGOYMZTHMX-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H35NO7/c1-13(2)15(19(25)26)11-17(23)16(22-20(27)29-21(3,4)5)12-18(24)28-14-9-7-6-8-10-14/h13-16H,6-12H2,1-5H3,(H,22,27)(H,25,26)/t15?,16-/m0/s1.
What are the key properties of (5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid?
(5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid has a molecular weight of 413.51 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid is sourced from PubChem (CID 10525791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).