(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide

C30H36N4O7 — CID 90294452

IUPAC(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2OC)cc1OC
InChIInChI=1S/C30H36N4O7/c1-37-23-13-11-20(16-25(23)39-3)18-32-29(36)22(15-19-9-7-6-8-10-19)33-30(31)34-26(35)17-21-12-14-24(38-2)28(41-5)27(21)40-4/h6-14,16,22H,15,17-18H2,1-5H3,(H,32,36)(H3,31,33,34,35)/t22-/m1/s1
InChIKeySLOZCDCDYRZMHJ-JOCHJYFZSA-N
MW564.64 g/mol
LogP2.63
Rot. Bonds13

About (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide

(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide (PubChem CID 90294452) has the molecular formula C30H36N4O7 and a molecular weight of 564.64 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
PubChem CID90294452
Molecular FormulaC30H36N4O7
Molecular Weight564.64 g/mol
Exact Mass564.26
IUPAC Name(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2OC)cc1OC
InChIInChI=1S/C30H36N4O7/c1-37-23-13-11-20(16-25(23)39-3)18-32-29(36)22(15-19-9-7-6-8-10-19)33-30(31)34-26(35)17-21-12-14-24(38-2)28(41-5)27(21)40-4/h6-14,16,22H,15,17-18H2,1-5H3,(H,32,36)(H3,31,33,34,35)/t22-/m1/s1
InChIKeySLOZCDCDYRZMHJ-JOCHJYFZSA-N
XLogP2.63
TPSA142.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide (CID 90294452) is (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide is COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2OC)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?
The InChIKey is SLOZCDCDYRZMHJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H36N4O7/c1-37-23-13-11-20(16-25(23)39-3)18-32-29(36)22(15-19-9-7-6-8-10-19)33-30(31)34-26(35)17-21-12-14-24(38-2)28(41-5)27(21)40-4/h6-14,16,22H,15,17-18H2,1-5H3,(H,32,36)(H3,31,33,34,35)/t22-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?
(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide has a molecular weight of 564.64 g/mol, XLogP of 2.63, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 90294452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).