4-[4-[[2-[[(2S,4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide

C53H66N8O7 — CID 89121356

About 4-[4-[[2-[[(2S,4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide

4-[4-[[2-[[(2S,4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide (PubChem CID 89121356) has the molecular formula C53H66N8O7 and a molecular weight of 927.16 g/mol. Its IUPAC name is 4-[4-[[2-[[(2S,4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-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,4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
• PubChem CID: 89121356
• Molecular Formula: C53H66N8O7
• Molecular Weight: 927.16 g/mol
• Exact Mass: 926.51
• IUPAC Name: 4-[4-[[2-[[(2S,4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(C)=O)C[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)NCCc3ccccc3)cc2)cc1)C1CCCCC1
• InChI: InChI=1S/C53H66N8O7/c1-36(54-3)50(65)59-49(42-17-11-6-12-18-42)53(68)61-34-45(58-37(2)62)31-46(61)35-60(30-28-39-15-9-5-10-16-39)48(64)33-57-52(67)44-25-21-41(22-26-44)40-19-23-43(24-20-40)51(66)56-32-47(63)55-29-27-38-13-7-4-8-14-38/h4-5,7-10,13-16,19-26,36,42,45-46,49,54H,6,11-12,17-18,27-35H2,1-3H3,(H,55,63)(H,56,66)(H,57,67)(H,58,62)(H,59,65)/t36-,45-,46-,49-/m0/s1
• InChIKey: ZNZNLEZTHBRKDU-WLLDGLIUSA-N
• XLogP: 4.02
• TPSA: 198.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.16
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[[(2S,4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-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,4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide (CID 89121356) is 4-[4-[[2-[[(2S,4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-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,4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-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,4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(C)=O)C[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,4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide?

The InChIKey is ZNZNLEZTHBRKDU-WLLDGLIUSA-N. The full InChI is InChI=1S/C53H66N8O7/c1-36(54-3)50(65)59-49(42-17-11-6-12-18-42)53(68)61-34-45(58-37(2)62)31-46(61)35-60(30-28-39-15-9-5-10-16-39)48(64)33-57-52(67)44-25-21-41(22-26-44)40-19-23-43(24-20-40)51(66)56-32-47(63)55-29-27-38-13-7-4-8-14-38/h4-5,7-10,13-16,19-26,36,42,45-46,49,54H,6,11-12,17-18,27-35H2,1-3H3,(H,55,63)(H,56,66)(H,57,67)(H,58,62)(H,59,65)/t36-,45-,46-,49-/m0/s1.

What are the key properties of 4-[4-[[2-[[(2S,4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide?

4-[4-[[2-[[(2S,4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide has a molecular weight of 927.16 g/mol, XLogP of 4.02, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[[(2S,4S)-4-acetamido-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide is sourced from PubChem (CID 89121356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).