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

C29H40N4O6 — CID 90285987

IUPAC(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C29H40N4O6/c1-36-23-12-10-20(15-25(23)38-3)17-27(34)33-29(30)32-22(14-19-8-6-5-7-9-19)28(35)31-18-21-11-13-24(37-2)26(16-21)39-4/h10-13,15-16,19,22H,5-9,14,17-18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
InChIKeyJBDHGEVVWPHZDD-JOCHJYFZSA-N
MW540.66 g/mol
LogP3.35
Rot. Bonds12

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

(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 90285987) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID90285987
Molecular FormulaC29H40N4O6
Molecular Weight540.66 g/mol
Exact Mass540.29
IUPAC Name(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C29H40N4O6/c1-36-23-12-10-20(15-25(23)38-3)17-27(34)33-29(30)32-22(14-19-8-6-5-7-9-19)28(35)31-18-21-11-13-24(37-2)26(16-21)39-4/h10-13,15-16,19,22H,5-9,14,17-18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
InChIKeyJBDHGEVVWPHZDD-JOCHJYFZSA-N
XLogP3.35
TPSA133.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.35
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide (CID 90285987) is (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is JBDHGEVVWPHZDD-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-36-23-12-10-20(15-25(23)38-3)17-27(34)33-29(30)32-22(14-19-8-6-5-7-9-19)28(35)31-18-21-11-13-24(37-2)26(16-21)39-4/h10-13,15-16,19,22H,5-9,14,17-18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 540.66 g/mol, XLogP of 3.35, 12 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]-3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 90285987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).