[4-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-4-oxobutan-2-yl]azanium chloride

C39H52ClN5O4 — CID 159068491

About [4-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-4-oxobutan-2-yl]azanium chloride

[4-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-4-oxobutan-2-yl]azanium chloride (PubChem CID 159068491) has the molecular formula C39H52ClN5O4 and a molecular weight of 690.33 g/mol. Its IUPAC name is [4-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-4-oxobutan-2-yl]azanium chloride.

Molecular Properties

• Compound Name: [4-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-4-oxobutan-2-yl]azanium chloride
• PubChem CID: 159068491
• Molecular Formula: C39H52ClN5O4
• Molecular Weight: 690.33 g/mol
• Exact Mass: 689.37
• IUPAC Name: [4-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-4-oxobutan-2-yl]azanium chloride
• SMILES: CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)C2(C)CCN(C(=O)CC(C)[NH3+])CC2)C1.[Cl-]
• InChI: InChI=1S/C39H51N5O4.ClH/c1-4-41-37(48)39(26-29-11-6-5-7-12-29)17-10-20-44(27-39)35(46)33(25-30-15-16-31-13-8-9-14-32(31)24-30)42-36(47)38(3)18-21-43(22-19-38)34(45)23-28(2)40;/h5-9,11-16,24,28,33H,4,10,17-23,25-27,40H2,1-3H3,(H,41,48)(H,42,47);1H/t28?,33-,39+;/m1./s1
• InChIKey: OPWHURLHNSSTOB-QRVTYZOXSA-N
• XLogP: 0.51
• TPSA: 126.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.33
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-4-oxobutan-2-yl]azanium chloride?

The IUPAC name of [4-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-4-oxobutan-2-yl]azanium chloride (CID 159068491) is [4-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-4-oxobutan-2-yl]azanium chloride.

What is the SMILES notation for [4-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-4-oxobutan-2-yl]azanium chloride?

The canonical SMILES for [4-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-4-oxobutan-2-yl]azanium chloride is CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)C2(C)CCN(C(=O)CC(C)[NH3+])CC2)C1.[Cl-].

What is the InChIKey of [4-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-4-oxobutan-2-yl]azanium chloride?

The InChIKey is OPWHURLHNSSTOB-QRVTYZOXSA-N. The full InChI is InChI=1S/C39H51N5O4.ClH/c1-4-41-37(48)39(26-29-11-6-5-7-12-29)17-10-20-44(27-39)35(46)33(25-30-15-16-31-13-8-9-14-32(31)24-30)42-36(47)38(3)18-21-43(22-19-38)34(45)23-28(2)40;/h5-9,11-16,24,28,33H,4,10,17-23,25-27,40H2,1-3H3,(H,41,48)(H,42,47);1H/t28?,33-,39+;/m1./s1.

What are the key properties of [4-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-4-oxobutan-2-yl]azanium chloride?

[4-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-4-oxobutan-2-yl]azanium chloride has a molecular weight of 690.33 g/mol, XLogP of 0.51, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[(2R)-1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-4-methylpiperidin-1-yl]-4-oxobutan-2-yl]azanium chloride is sourced from PubChem (CID 159068491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).