[2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate

About [2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate

[2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 118653425) has the molecular formula C30H38N2O8 and a molecular weight of 554.64 g/mol. Its IUPAC name is [2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name	[2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
PubChem CID	118653425
Molecular Formula	C30H38N2O8
Molecular Weight	554.64 g/mol
Exact Mass	554.26
IUPAC Name	[2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILES	COc1ccnc(C(=O)N[C@H]2COC[C@H](CC3CC3)[C@@H](c3ccccc3)[C@H](C)OC2=O)c1OCOC(=O)C(C)C
InChI	InChI=1S/C30H38N2O8/c1-18(2)29(34)39-17-38-27-24(36-4)12-13-31-26(27)28(33)32-23-16-37-15-22(14-20-10-11-20)25(19(3)40-30(23)35)21-8-6-5-7-9-21/h5-9,12-13,18-20,22-23,25H,10-11,14-17H2,1-4H3,(H,32,33)/t19-,22-,23-,25+/m0/s1
InChIKey	MGRHKQQRJLVTON-ZVEUQFOJSA-N
XLogP	3.89
TPSA	122.28 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The IUPAC name of [2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 118653425) is [2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate.

What is the SMILES notation for [2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The canonical SMILES for [2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate is COc1ccnc(C(=O)N[C@H]2COC[C@H](CC3CC3)[C@@H](c3ccccc3)[C@H](C)OC2=O)c1OCOC(=O)C(C)C.

What is the InChIKey of [2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

The InChIKey is MGRHKQQRJLVTON-ZVEUQFOJSA-N. The full InChI is InChI=1S/C30H38N2O8/c1-18(2)29(34)39-17-38-27-24(36-4)12-13-31-26(27)28(33)32-23-16-37-15-22(14-20-10-11-20)25(19(3)40-30(23)35)21-8-6-5-7-9-21/h5-9,12-13,18-20,22-23,25H,10-11,14-17H2,1-4H3,(H,32,33)/t19-,22-,23-,25+/m0/s1.

What are the key properties of [2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?

[2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 554.64 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,7R,8S,9S)-7-(cyclopropylmethyl)-9-methyl-2-oxo-8-phenyl-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 118653425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).