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

C₂₁H₃₅NO₇ — CID 10525791

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 CID: 10525791
• Molecular Formula: C₂₁H₃₅NO₇
• Molecular Weight: 413.51 g/mol
• Exact Mass: 413.24
• IUPAC Name: (5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid
• SMILES: CC(C)C(CC(=O)[C@H](CC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)O
• InChI: 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
• InChIKey: MLDGZGOYMZTHMX-LYKKTTPLSA-N
• XLogP: 3.46
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.51
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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).

Sources

• PubChem CID 10525791 — identifiers, structure, computed properties (public domain)

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