[[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate

About [[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate

[[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate (PubChem CID 58620214) has the molecular formula C29H35N3O7 and a molecular weight of 537.61 g/mol. Its IUPAC name is [[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name	[[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate
PubChem CID	58620214
Molecular Formula	C29H35N3O7
Molecular Weight	537.61 g/mol
Exact Mass	537.25
IUPAC Name	[[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate
SMILES	CCOc1cc([C@H](CC(=O)NOC(=O)C(C)(C)C)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC
InChI	InChI=1S/C29H35N3O7/c1-6-38-23-14-18(12-13-22(23)37-5)21(15-24(33)31-39-28(36)29(2,3)4)32-16-19-8-7-9-20(25(19)27(32)35)30-26(34)17-10-11-17/h7-9,12-14,17,21H,6,10-11,15-16H2,1-5H3,(H,30,34)(H,31,33)/t21-/m0/s1
InChIKey	PDSXTLYHLQBJQP-NRFANRHFSA-N
XLogP	4.15
TPSA	123.27 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate?

The IUPAC name of [[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate (CID 58620214) is [[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate.

What is the SMILES notation for [[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate?

The canonical SMILES for [[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate is CCOc1cc([C@H](CC(=O)NOC(=O)C(C)(C)C)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC.

What is the InChIKey of [[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate?

The InChIKey is PDSXTLYHLQBJQP-NRFANRHFSA-N. The full InChI is InChI=1S/C29H35N3O7/c1-6-38-23-14-18(12-13-22(23)37-5)21(15-24(33)31-39-28(36)29(2,3)4)32-16-19-8-7-9-20(25(19)27(32)35)30-26(34)17-10-11-17/h7-9,12-14,17,21H,6,10-11,15-16H2,1-5H3,(H,30,34)(H,31,33)/t21-/m0/s1.

What are the key properties of [[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate?

[[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate has a molecular weight of 537.61 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 58620214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).