(3R,4R,5S)-4-acetamido-5-[[4-[(4-fluorophenyl)methylamino]phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

C28H36FN3O4 — CID 162645960

IUPAC(3R,4R,5S)-4-acetamido-5-[[4-[(4-fluorophenyl)methylamino]phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(NCc3ccc(F)cc3)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C28H36FN3O4/c1-4-24(5-2)36-26-15-21(28(34)35)14-25(27(26)32-18(3)33)31-17-20-8-12-23(13-9-20)30-16-19-6-10-22(29)11-7-19/h6-13,15,24-27,30-31H,4-5,14,16-17H2,1-3H3,(H,32,33)(H,34,35)/t25-,26+,27+/m0/s1
InChIKeyJPCXDVUCNYQZEC-OYUWMTPXSA-N
MW497.61 g/mol
LogP4.39
Rot. Bonds12

About (3R,4R,5S)-4-acetamido-5-[[4-[(4-fluorophenyl)methylamino]phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-[[4-[(4-fluorophenyl)methylamino]phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (PubChem CID 162645960) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-[[4-[(4-fluorophenyl)methylamino]phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-[[4-[(4-fluorophenyl)methylamino]phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
PubChem CID162645960
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Name(3R,4R,5S)-4-acetamido-5-[[4-[(4-fluorophenyl)methylamino]phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(NCc3ccc(F)cc3)cc2)[C@H]1NC(C)=O
InChIInChI=1S/C28H36FN3O4/c1-4-24(5-2)36-26-15-21(28(34)35)14-25(27(26)32-18(3)33)31-17-20-8-12-23(13-9-20)30-16-19-6-10-22(29)11-7-19/h6-13,15,24-27,30-31H,4-5,14,16-17H2,1-3H3,(H,32,33)(H,34,35)/t25-,26+,27+/m0/s1
InChIKeyJPCXDVUCNYQZEC-OYUWMTPXSA-N
XLogP4.39
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-[[4-[(4-fluorophenyl)methylamino]phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-[[4-[(4-fluorophenyl)methylamino]phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid (CID 162645960) is (3R,4R,5S)-4-acetamido-5-[[4-[(4-fluorophenyl)methylamino]phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-[[4-[(4-fluorophenyl)methylamino]phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-[[4-[(4-fluorophenyl)methylamino]phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(NCc3ccc(F)cc3)cc2)[C@H]1NC(C)=O.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-[[4-[(4-fluorophenyl)methylamino]phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
The InChIKey is JPCXDVUCNYQZEC-OYUWMTPXSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-4-24(5-2)36-26-15-21(28(34)35)14-25(27(26)32-18(3)33)31-17-20-8-12-23(13-9-20)30-16-19-6-10-22(29)11-7-19/h6-13,15,24-27,30-31H,4-5,14,16-17H2,1-3H3,(H,32,33)(H,34,35)/t25-,26+,27+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-[[4-[(4-fluorophenyl)methylamino]phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-[[4-[(4-fluorophenyl)methylamino]phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid has a molecular weight of 497.61 g/mol, XLogP of 4.39, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-[[4-[(4-fluorophenyl)methylamino]phenyl]methylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 162645960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).