4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide

C48H58N6O5 — CID 70943079

About 4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide

4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide (PubChem CID 70943079) has the molecular formula C48H58N6O5 and a molecular weight of 799.03 g/mol. Its IUPAC name is 4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
• PubChem CID: 70943079
• Molecular Formula: C48H58N6O5
• Molecular Weight: 799.03 g/mol
• Exact Mass: 798.45
• IUPAC Name: 4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
• SMILES: N[C@H](C(=O)N1CCCC[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)NCCc3ccccc3)cc2)cc1)C1CCCCC1
• InChI: InChI=1S/C48H58N6O5/c49-45(39-16-8-3-9-17-39)48(59)54-30-11-10-18-42(54)34-53(31-28-36-14-6-2-7-15-36)44(56)33-52-47(58)41-25-21-38(22-26-41)37-19-23-40(24-20-37)46(57)51-32-43(55)50-29-27-35-12-4-1-5-13-35/h1-2,4-7,12-15,19-26,39,42,45H,3,8-11,16-18,27-34,49H2,(H,50,55)(H,51,57)(H,52,58)/t42-,45-/m0/s1
• InChIKey: VBFJHPINFVMDPH-KDRPCQQKSA-N
• XLogP: 5.53
• TPSA: 153.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.03
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide?

The IUPAC name of 4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide (CID 70943079) is 4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide.

What is the SMILES notation for 4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide?

The canonical SMILES for 4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide is N[C@H](C(=O)N1CCCC[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)NCCc3ccccc3)cc2)cc1)C1CCCCC1.

What is the InChIKey of 4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide?

The InChIKey is VBFJHPINFVMDPH-KDRPCQQKSA-N. The full InChI is InChI=1S/C48H58N6O5/c49-45(39-16-8-3-9-17-39)48(59)54-30-11-10-18-42(54)34-53(31-28-36-14-6-2-7-15-36)44(56)33-52-47(58)41-25-21-38(22-26-41)37-19-23-40(24-20-37)46(57)51-32-43(55)50-29-27-35-12-4-1-5-13-35/h1-2,4-7,12-15,19-26,39,42,45H,3,8-11,16-18,27-34,49H2,(H,50,55)(H,51,57)(H,52,58)/t42-,45-/m0/s1.

What are the key properties of 4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide?

4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide has a molecular weight of 799.03 g/mol, XLogP of 5.53, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide is sourced from PubChem (CID 70943079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).