N-[(2S)-4-cyclohexyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[1-[[2-methyl-1-[[3-[[(2S)-1-morpholin-4-ylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide

C62H102FN11O11 — CID 170431803

About N-[(2S)-4-cyclohexyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[1-[[2-methyl-1-[[3-[[(2S)-1-morpholin-4-ylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide

N-[(2S)-4-cyclohexyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[1-[[2-methyl-1-[[3-[[(2S)-1-morpholin-4-ylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide (PubChem CID 170431803) has the molecular formula C62H102FN11O11 and a molecular weight of 1196.56 g/mol. Its IUPAC name is N-[(2S)-4-cyclohexyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[1-[[2-methyl-1-[[3-[[(2S)-1-morpholin-4-ylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-cyclohexyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[1-[[2-methyl-1-[[3-[[(2S)-1-morpholin-4-ylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
• PubChem CID: 170431803
• Molecular Formula: C62H102FN11O11
• Molecular Weight: 1196.56 g/mol
• Exact Mass: 1195.77
• IUPAC Name: N-[(2S)-4-cyclohexyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[1-[[2-methyl-1-[[3-[[(2S)-1-morpholin-4-ylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
• SMILES: CCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC1CCCCC1)NC(=O)C1CCCN1C(=O)c1ccc(F)cc1)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CN1CCOCC1
• InChI: InChI=1S/C62H102FN11O11/c1-13-45(55(79)71-61(9,10)59(83)64-28-27-51(75)65-41(8)37-73-30-32-85-33-31-73)66-53(77)47(34-38(2)3)68-54(78)48(35-39(4)5)70-60(84)62(11,12)72-56(80)49(36-40(6)7)69-52(76)46(26-21-42-18-15-14-16-19-42)67-57(81)50-20-17-29-74(50)58(82)43-22-24-44(63)25-23-43/h22-25,38-42,45-50H,13-21,26-37H2,1-12H3,(H,64,83)(H,65,75)(H,66,77)(H,67,81)(H,68,78)(H,69,76)(H,70,84)(H,71,79)(H,72,80)/t41-,45?,46-,47-,48-,49-,50?/m0/s1
• InChIKey: ATDHKPDLIHGRNI-RUYJYBCPSA-N
• XLogP: 3.90
• TPSA: 294.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.56
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-cyclohexyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[1-[[2-methyl-1-[[3-[[(2S)-1-morpholin-4-ylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-[(2S)-4-cyclohexyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[1-[[2-methyl-1-[[3-[[(2S)-1-morpholin-4-ylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide (CID 170431803) is N-[(2S)-4-cyclohexyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[1-[[2-methyl-1-[[3-[[(2S)-1-morpholin-4-ylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-4-cyclohexyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[1-[[2-methyl-1-[[3-[[(2S)-1-morpholin-4-ylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(2S)-4-cyclohexyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[1-[[2-methyl-1-[[3-[[(2S)-1-morpholin-4-ylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide is CCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC1CCCCC1)NC(=O)C1CCCN1C(=O)c1ccc(F)cc1)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CN1CCOCC1.

What is the InChIKey of N-[(2S)-4-cyclohexyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[1-[[2-methyl-1-[[3-[[(2S)-1-morpholin-4-ylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?

The InChIKey is ATDHKPDLIHGRNI-RUYJYBCPSA-N. The full InChI is InChI=1S/C62H102FN11O11/c1-13-45(55(79)71-61(9,10)59(83)64-28-27-51(75)65-41(8)37-73-30-32-85-33-31-73)66-53(77)47(34-38(2)3)68-54(78)48(35-39(4)5)70-60(84)62(11,12)72-56(80)49(36-40(6)7)69-52(76)46(26-21-42-18-15-14-16-19-42)67-57(81)50-20-17-29-74(50)58(82)43-22-24-44(63)25-23-43/h22-25,38-42,45-50H,13-21,26-37H2,1-12H3,(H,64,83)(H,65,75)(H,66,77)(H,67,81)(H,68,78)(H,69,76)(H,70,84)(H,71,79)(H,72,80)/t41-,45?,46-,47-,48-,49-,50?/m0/s1.

What are the key properties of N-[(2S)-4-cyclohexyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[1-[[2-methyl-1-[[3-[[(2S)-1-morpholin-4-ylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide?

N-[(2S)-4-cyclohexyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[1-[[2-methyl-1-[[3-[[(2S)-1-morpholin-4-ylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 1196.56 g/mol, XLogP of 3.90, 32 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-cyclohexyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[1-[[2-methyl-1-[[3-[[(2S)-1-morpholin-4-ylpropan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170431803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).