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

C25H40N4O5 — CID 90285961

IUPAC(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCC(C)C)c(OC)c1OC
InChIInChI=1S/C25H40N4O5/c1-16(2)15-27-24(31)19(13-17-9-7-6-8-10-17)28-25(26)29-21(30)14-18-11-12-20(32-3)23(34-5)22(18)33-4/h11-12,16-17,19H,6-10,13-15H2,1-5H3,(H,27,31)(H3,26,28,29,30)/t19-/m1/s1
InChIKeyNKCHWXQPLPPQIQ-LJQANCHMSA-N
MW476.62 g/mol
LogP2.80
Rot. Bonds11

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

(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide (PubChem CID 90285961) has the molecular formula C25H40N4O5 and a molecular weight of 476.62 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
PubChem CID90285961
Molecular FormulaC25H40N4O5
Molecular Weight476.62 g/mol
Exact Mass476.30
IUPAC Name(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCC(C)C)c(OC)c1OC
InChIInChI=1S/C25H40N4O5/c1-16(2)15-27-24(31)19(13-17-9-7-6-8-10-17)28-25(26)29-21(30)14-18-11-12-20(32-3)23(34-5)22(18)33-4/h11-12,16-17,19H,6-10,13-15H2,1-5H3,(H,27,31)(H3,26,28,29,30)/t19-/m1/s1
InChIKeyNKCHWXQPLPPQIQ-LJQANCHMSA-N
XLogP2.80
TPSA124.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide (CID 90285961) is (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide is COc1ccc(CC(=O)N/C(N)=N/[C@H](CC2CCCCC2)C(=O)NCC(C)C)c(OC)c1OC.
What is the InChIKey of (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
The InChIKey is NKCHWXQPLPPQIQ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H40N4O5/c1-16(2)15-27-24(31)19(13-17-9-7-6-8-10-17)28-25(26)29-21(30)14-18-11-12-20(32-3)23(34-5)22(18)33-4/h11-12,16-17,19H,6-10,13-15H2,1-5H3,(H,27,31)(H3,26,28,29,30)/t19-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide?
(2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide has a molecular weight of 476.62 g/mol, XLogP of 2.80, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 90285961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).