(2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid

C25H39N3O5 — CID 58800373

IUPAC(2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
SMILESCCNC(=O)N(CCOC1CCCC(C(=O)N[C@H](C(=O)O)C(C)C)C1)Cc1ccc(C)cc1
InChIInChI=1S/C25H39N3O5/c1-5-26-25(32)28(16-19-11-9-18(4)10-12-19)13-14-33-21-8-6-7-20(15-21)23(29)27-22(17(2)3)24(30)31/h9-12,17,20-22H,5-8,13-16H2,1-4H3,(H,26,32)(H,27,29)(H,30,31)/t20?,21?,22-/m0/s1
InChIKeyXXWCHXQFJBRKNK-HRTMPFAESA-N
MW461.60 g/mol
LogP3.33
Rot. Bonds11

About (2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid (PubChem CID 58800373) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is (2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
PubChem CID58800373
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Name(2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
SMILESCCNC(=O)N(CCOC1CCCC(C(=O)N[C@H](C(=O)O)C(C)C)C1)Cc1ccc(C)cc1
InChIInChI=1S/C25H39N3O5/c1-5-26-25(32)28(16-19-11-9-18(4)10-12-19)13-14-33-21-8-6-7-20(15-21)23(29)27-22(17(2)3)24(30)31/h9-12,17,20-22H,5-8,13-16H2,1-4H3,(H,26,32)(H,27,29)(H,30,31)/t20?,21?,22-/m0/s1
InChIKeyXXWCHXQFJBRKNK-HRTMPFAESA-N
XLogP3.33
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid (CID 58800373) is (2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid is CCNC(=O)N(CCOC1CCCC(C(=O)N[C@H](C(=O)O)C(C)C)C1)Cc1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
The InChIKey is XXWCHXQFJBRKNK-HRTMPFAESA-N. The full InChI is InChI=1S/C25H39N3O5/c1-5-26-25(32)28(16-19-11-9-18(4)10-12-19)13-14-33-21-8-6-7-20(15-21)23(29)27-22(17(2)3)24(30)31/h9-12,17,20-22H,5-8,13-16H2,1-4H3,(H,26,32)(H,27,29)(H,30,31)/t20?,21?,22-/m0/s1.
What are the key properties of (2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid has a molecular weight of 461.60 g/mol, XLogP of 3.33, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[2-[ethylcarbamoyl-[(4-methylphenyl)methyl]amino]ethoxy]cyclohexanecarbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 58800373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).