(2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

C28H36BrFN4O5 — CID 90285610

IUPAC(2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2cc(OC)c(OC)cc2Br)ccc1F
InChIInChI=1S/C28H36BrFN4O5/c1-37-23-12-18(9-10-21(23)30)16-32-27(36)22(11-17-7-5-4-6-8-17)33-28(31)34-26(35)14-19-13-24(38-2)25(39-3)15-20(19)29/h9-10,12-13,15,17,22H,4-8,11,14,16H2,1-3H3,(H,32,36)(H3,31,33,34,35)/t22-/m1/s1
InChIKeyASRZOKKKEGIGOW-JOCHJYFZSA-N
MW607.52 g/mol
LogP4.24
Rot. Bonds11

About (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide

(2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (PubChem CID 90285610) has the molecular formula C28H36BrFN4O5 and a molecular weight of 607.52 g/mol. Its IUPAC name is (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
PubChem CID90285610
Molecular FormulaC28H36BrFN4O5
Molecular Weight607.52 g/mol
Exact Mass606.19
IUPAC Name(2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide
SMILESCOc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2cc(OC)c(OC)cc2Br)ccc1F
InChIInChI=1S/C28H36BrFN4O5/c1-37-23-12-18(9-10-21(23)30)16-32-27(36)22(11-17-7-5-4-6-8-17)33-28(31)34-26(35)14-19-13-24(38-2)25(39-3)15-20(19)29/h9-10,12-13,15,17,22H,4-8,11,14,16H2,1-3H3,(H,32,36)(H3,31,33,34,35)/t22-/m1/s1
InChIKeyASRZOKKKEGIGOW-JOCHJYFZSA-N
XLogP4.24
TPSA124.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.52
LogP ≤ 54.24
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-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide (CID 90285610) is (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is COc1cc(CNC(=O)[C@@H](CC2CCCCC2)/N=C(\N)NC(=O)Cc2cc(OC)c(OC)cc2Br)ccc1F.
What is the InChIKey of (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
The InChIKey is ASRZOKKKEGIGOW-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H36BrFN4O5/c1-37-23-12-18(9-10-21(23)30)16-32-27(36)22(11-17-7-5-4-6-8-17)33-28(31)34-26(35)14-19-13-24(38-2)25(39-3)15-20(19)29/h9-10,12-13,15,17,22H,4-8,11,14,16H2,1-3H3,(H,32,36)(H3,31,33,34,35)/t22-/m1/s1.
What are the key properties of (2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide?
(2R)-2-[[amino-[[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide has a molecular weight of 607.52 g/mol, XLogP of 4.24, 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-bromo-4,5-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 90285610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).