(2S)-N-[(2S)-1-[[2-[[1-cyclobutylidene-2-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide;bis(2-methylpropane)

C63H108FN11O8 — CID 177221934

About (2S)-N-[(2S)-1-[[2-[[1-cyclobutylidene-2-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide;bis(2-methylpropane)

(2S)-N-[(2S)-1-[[2-[[1-cyclobutylidene-2-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide;bis(2-methylpropane) (PubChem CID 177221934) has the molecular formula C63H108FN11O8 and a molecular weight of 1166.62 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[2-[[1-cyclobutylidene-2-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide;bis(2-methylpropane).

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[2-[[1-cyclobutylidene-2-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide;bis(2-methylpropane)
• PubChem CID: 177221934
• Molecular Formula: C63H108FN11O8
• Molecular Weight: 1166.62 g/mol
• Exact Mass: 1165.84
• IUPAC Name: (2S)-N-[(2S)-1-[[2-[[1-cyclobutylidene-2-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide;bis(2-methylpropane)
• SMILES: CC(C)C.CC(C)C.CC(C)C[C@H](NC(=O)CNC(=C1CCC1)C(C)(C)NC(=O)CNC(=O)[C@H](CCC1CCCCC1)NC(=O)[C@@H]1CC(C)CN1C(=O)c1ccc(F)cc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCN1CCNCC1
• InChI: InChI=1S/C55H88FN11O8.2C4H10/c1-35(2)30-42(48(71)64-55(8,9)52(75)65-54(6,7)51(74)58-26-29-66-27-24-57-25-28-66)61-44(68)32-59-46(38-16-13-17-38)53(4,5)63-45(69)33-60-47(70)41(23-18-37-14-11-10-12-15-37)62-49(72)43-31-36(3)34-67(43)50(73)39-19-21-40(56)22-20-39;2*1-4(2)3/h19-22,35-37,41-43,57,59H,10-18,23-34H2,1-9H3,(H,58,74)(H,60,70)(H,61,68)(H,62,72)(H,63,69)(H,64,71)(H,65,75);2*4H,1-3H3/t36?,41-,42-,43-;;/m0../s1
• InChIKey: ISJJOTQJTJXRKM-VGIVFKRESA-N
• XLogP: 6.23
• TPSA: 251.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1166.62
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[2-[[1-cyclobutylidene-2-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide;bis(2-methylpropane)?

The IUPAC name of (2S)-N-[(2S)-1-[[2-[[1-cyclobutylidene-2-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide;bis(2-methylpropane) (CID 177221934) is (2S)-N-[(2S)-1-[[2-[[1-cyclobutylidene-2-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide;bis(2-methylpropane).

What is the SMILES notation for (2S)-N-[(2S)-1-[[2-[[1-cyclobutylidene-2-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide;bis(2-methylpropane)?

The canonical SMILES for (2S)-N-[(2S)-1-[[2-[[1-cyclobutylidene-2-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide;bis(2-methylpropane) is CC(C)C.CC(C)C.CC(C)C[C@H](NC(=O)CNC(=C1CCC1)C(C)(C)NC(=O)CNC(=O)[C@H](CCC1CCCCC1)NC(=O)[C@@H]1CC(C)CN1C(=O)c1ccc(F)cc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCN1CCNCC1.

What is the InChIKey of (2S)-N-[(2S)-1-[[2-[[1-cyclobutylidene-2-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide;bis(2-methylpropane)?

The InChIKey is ISJJOTQJTJXRKM-VGIVFKRESA-N. The full InChI is InChI=1S/C55H88FN11O8.2C4H10/c1-35(2)30-42(48(71)64-55(8,9)52(75)65-54(6,7)51(74)58-26-29-66-27-24-57-25-28-66)61-44(68)32-59-46(38-16-13-17-38)53(4,5)63-45(69)33-60-47(70)41(23-18-37-14-11-10-12-15-37)62-49(72)43-31-36(3)34-67(43)50(73)39-19-21-40(56)22-20-39;2*1-4(2)3/h19-22,35-37,41-43,57,59H,10-18,23-34H2,1-9H3,(H,58,74)(H,60,70)(H,61,68)(H,62,72)(H,63,69)(H,64,71)(H,65,75);2*4H,1-3H3/t36?,41-,42-,43-;;/m0../s1.

What are the key properties of (2S)-N-[(2S)-1-[[2-[[1-cyclobutylidene-2-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide;bis(2-methylpropane)?

(2S)-N-[(2S)-1-[[2-[[1-cyclobutylidene-2-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide;bis(2-methylpropane) has a molecular weight of 1166.62 g/mol, XLogP of 6.23, 25 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[2-[[1-cyclobutylidene-2-methyl-1-[[2-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(2-piperazin-1-ylethylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]propan-2-yl]amino]-2-oxoethyl]amino]-4-cyclohexyl-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)-4-methylpyrrolidine-2-carboxamide;bis(2-methylpropane) is sourced from PubChem (CID 177221934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).