cis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid

C29H32ClN3O6 — CID 129155041

IUPACcis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc([C@H](Nc2c(Nc3ccc(Cl)c4c3C(=O)N([C@H]3CCCC[C@H]3C(=O)O)C4)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C29H32ClN3O6/c1-14-9-12-20(39-14)26(29(2,3)4)32-23-22(24(34)25(23)35)31-18-11-10-17(30)16-13-33(27(36)21(16)18)19-8-6-5-7-15(19)28(37)38/h9-12,15,19,26,31-32H,5-8,13H2,1-4H3,(H,37,38)/t15-,19+,26+/m1/s1
InChIKeyHTVAHSWESRXMQX-FZGXAJRXSA-N
MW554.04 g/mol
LogP5.38
Rot. Bonds7

About cis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 129155041) has the molecular formula C29H32ClN3O6 and a molecular weight of 554.04 g/mol. Its IUPAC name is cis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID129155041
Molecular FormulaC29H32ClN3O6
Molecular Weight554.04 g/mol
Exact Mass553.20
IUPAC Namecis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc([C@H](Nc2c(Nc3ccc(Cl)c4c3C(=O)N([C@H]3CCCC[C@H]3C(=O)O)C4)c(=O)c2=O)C(C)(C)C)o1
InChIInChI=1S/C29H32ClN3O6/c1-14-9-12-20(39-14)26(29(2,3)4)32-23-22(24(34)25(23)35)31-18-11-10-17(30)16-13-33(27(36)21(16)18)19-8-6-5-7-15(19)28(37)38/h9-12,15,19,26,31-32H,5-8,13H2,1-4H3,(H,37,38)/t15-,19+,26+/m1/s1
InChIKeyHTVAHSWESRXMQX-FZGXAJRXSA-N
XLogP5.38
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.04
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze cis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid (CID 129155041) is cis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc([C@H](Nc2c(Nc3ccc(Cl)c4c3C(=O)N([C@H]3CCCC[C@H]3C(=O)O)C4)c(=O)c2=O)C(C)(C)C)o1.
What is the InChIKey of cis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is HTVAHSWESRXMQX-FZGXAJRXSA-N. The full InChI is InChI=1S/C29H32ClN3O6/c1-14-9-12-20(39-14)26(29(2,3)4)32-23-22(24(34)25(23)35)31-18-11-10-17(30)16-13-33(27(36)21(16)18)19-8-6-5-7-15(19)28(37)38/h9-12,15,19,26,31-32H,5-8,13H2,1-4H3,(H,37,38)/t15-,19+,26+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 554.04 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[7-chloro-4-[[2-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 129155041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).