(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide

C30H31N5O6 — CID 90285955

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C30H31N5O6/c1-40-24-13-12-20(17-25(24)41-2)18-26(36)34-30(31)33-23(16-19-8-4-3-5-9-19)27(37)32-14-15-35-28(38)21-10-6-7-11-22(21)29(35)39/h3-13,17,23H,14-16,18H2,1-2H3,(H,32,37)(H3,31,33,34,36)/t23-/m1/s1
InChIKeyZVHZJFRBDYJHEP-HSZRJFAPSA-N
MW557.61 g/mol
LogP1.70
Rot. Bonds11

About (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide (PubChem CID 90285955) has the molecular formula C30H31N5O6 and a molecular weight of 557.61 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide
PubChem CID90285955
Molecular FormulaC30H31N5O6
Molecular Weight557.61 g/mol
Exact Mass557.23
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C30H31N5O6/c1-40-24-13-12-20(17-25(24)41-2)18-26(36)34-30(31)33-23(16-19-8-4-3-5-9-19)27(37)32-14-15-35-28(38)21-10-6-7-11-22(21)29(35)39/h3-13,17,23H,14-16,18H2,1-2H3,(H,32,37)(H3,31,33,34,36)/t23-/m1/s1
InChIKeyZVHZJFRBDYJHEP-HSZRJFAPSA-N
XLogP1.70
TPSA152.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide (CID 90285955) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](Cc2ccccc2)C(=O)NCCN2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide?
The InChIKey is ZVHZJFRBDYJHEP-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H31N5O6/c1-40-24-13-12-20(17-25(24)41-2)18-26(36)34-30(31)33-23(16-19-8-4-3-5-9-19)27(37)32-14-15-35-28(38)21-10-6-7-11-22(21)29(35)39/h3-13,17,23H,14-16,18H2,1-2H3,(H,32,37)(H3,31,33,34,36)/t23-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide has a molecular weight of 557.61 g/mol, XLogP of 1.70, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 90285955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).