methyl 2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H41N3O7 — CID 20601581

IUPACmethyl 2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1
InChIInChI=1S/C24H41N3O7/c1-24(2,3)34-23(31)25-16-19(22(30)32-4)26-21(29)18(14-17-8-6-5-7-9-17)15-20(28)27-10-12-33-13-11-27/h17-19H,5-16H2,1-4H3,(H,25,31)(H,26,29)
InChIKeyMBYTUGVRRDXWAX-UHFFFAOYSA-N
MW483.61 g/mol
LogP2.00
Rot. Bonds9

About methyl 2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 20601581) has the molecular formula C24H41N3O7 and a molecular weight of 483.61 g/mol. Its IUPAC name is methyl 2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID20601581
Molecular FormulaC24H41N3O7
Molecular Weight483.61 g/mol
Exact Mass483.29
IUPAC Namemethyl 2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1
InChIInChI=1S/C24H41N3O7/c1-24(2,3)34-23(31)25-16-19(22(30)32-4)26-21(29)18(14-17-8-6-5-7-9-17)15-20(28)27-10-12-33-13-11-27/h17-19H,5-16H2,1-4H3,(H,25,31)(H,26,29)
InChIKeyMBYTUGVRRDXWAX-UHFFFAOYSA-N
XLogP2.00
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 20601581) is methyl 2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CNC(=O)OC(C)(C)C)NC(=O)C(CC(=O)N1CCOCC1)CC1CCCCC1.
What is the InChIKey of methyl 2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MBYTUGVRRDXWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O7/c1-24(2,3)34-23(31)25-16-19(22(30)32-4)26-21(29)18(14-17-8-6-5-7-9-17)15-20(28)27-10-12-33-13-11-27/h17-19H,5-16H2,1-4H3,(H,25,31)(H,26,29).
What are the key properties of methyl 2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 483.61 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(cyclohexylmethyl)-4-morpholin-4-yl-4-oxobutanoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 20601581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).