4-[4-[[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide

C70H95N9O10 — CID 88927131

About 4-[4-[[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide

4-[4-[[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide (PubChem CID 88927131) has the molecular formula C70H95N9O10 and a molecular weight of 1222.58 g/mol. Its IUPAC name is 4-[4-[[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
• PubChem CID: 88927131
• Molecular Formula: C70H95N9O10
• Molecular Weight: 1222.58 g/mol
• Exact Mass: 1221.72
• IUPAC Name: 4-[4-[[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3C[C@H](OC)CN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1
• InChI: InChI=1S/C70H95N9O10/c1-47(2)65(82)74-63(53-23-15-9-16-24-53)69(86)78-45-59(88-5)39-57(78)43-76(37-35-49-19-11-7-12-20-49)61(80)41-72-67(84)55-31-27-51(28-32-55)52-29-33-56(34-30-52)68(85)73-42-62(81)77(38-36-50-21-13-8-14-22-50)44-58-40-60(89-6)46-79(58)70(87)64(54-25-17-10-18-26-54)75-66(83)48(3)71-4/h7-8,11-14,19-22,27-34,47-48,53-54,57-60,63-64,71H,9-10,15-18,23-26,35-46H2,1-6H3,(H,72,84)(H,73,85)(H,74,82)(H,75,83)/t48-,57-,58-,59-,60-,63-,64-/m0/s1
• InChIKey: ZUKUSDSHLUQGPB-FKNVFOSNSA-N
• XLogP: 6.58
• TPSA: 228.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.58
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide?

The IUPAC name of 4-[4-[[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide (CID 88927131) is 4-[4-[[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-[4-[[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide?

The canonical SMILES for 4-[4-[[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](OC)C[C@H]1CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C[C@@H]3C[C@H](OC)CN3C(=O)[C@@H](NC(=O)C(C)C)C3CCCCC3)cc2)cc1)C1CCCCC1.

What is the InChIKey of 4-[4-[[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide?

The InChIKey is ZUKUSDSHLUQGPB-FKNVFOSNSA-N. The full InChI is InChI=1S/C70H95N9O10/c1-47(2)65(82)74-63(53-23-15-9-16-24-53)69(86)78-45-59(88-5)39-57(78)43-76(37-35-49-19-11-7-12-20-49)61(80)41-72-67(84)55-31-27-51(28-32-55)52-29-33-56(34-30-52)68(85)73-42-62(81)77(38-36-50-21-13-8-14-22-50)44-58-40-60(89-6)46-79(58)70(87)64(54-25-17-10-18-26-54)75-66(83)48(3)71-4/h7-8,11-14,19-22,27-34,47-48,53-54,57-60,63-64,71H,9-10,15-18,23-26,35-46H2,1-6H3,(H,72,84)(H,73,85)(H,74,82)(H,75,83)/t48-,57-,58-,59-,60-,63-,64-/m0/s1.

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

4-[4-[[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide has a molecular weight of 1222.58 g/mol, XLogP of 6.58, 28 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-4-methoxypyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 88927131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).