(2S)-2-(2-cyclohexylethyl)-N-[(3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]-N'-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]propanediamide

C63H104FN11O10 — CID 176897507

About (2S)-2-(2-cyclohexylethyl)-N-[(3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]-N'-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]propanediamide

(2S)-2-(2-cyclohexylethyl)-N-[(3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]-N'-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]propanediamide (PubChem CID 176897507) has the molecular formula C63H104FN11O10 and a molecular weight of 1194.59 g/mol. Its IUPAC name is (2S)-2-(2-cyclohexylethyl)-N-[(3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]-N'-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]propanediamide.

Molecular Properties

• Compound Name: (2S)-2-(2-cyclohexylethyl)-N-[(3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]-N'-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]propanediamide
• PubChem CID: 176897507
• Molecular Formula: C63H104FN11O10
• Molecular Weight: 1194.59 g/mol
• Exact Mass: 1193.80
• IUPAC Name: (2S)-2-(2-cyclohexylethyl)-N-[(3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]-N'-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]propanediamide
• SMILES: CC(C)C[C@@H](CC(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC1(CN(C)C)CCC1)NC(=O)[C@H](CCC1CCCCC1)C(=O)N[C@@H]1CCCN1C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C63H104FN11O10/c1-39(2)34-45(66-52(78)46(28-23-42-20-16-15-17-21-42)53(79)69-49-22-18-33-75(49)56(82)43-24-26-44(64)27-25-43)37-51(77)70-61(9,10)58(84)68-47(35-40(3)4)54(80)67-48(36-41(5)6)55(81)72-62(11,12)59(85)73-60(7,8)57(83)65-32-29-50(76)71-63(30-19-31-63)38-74(13)14/h24-27,39-42,45-49H,15-23,28-38H2,1-14H3,(H,65,83)(H,66,78)(H,67,80)(H,68,84)(H,69,79)(H,70,77)(H,71,76)(H,72,81)(H,73,85)/t45-,46-,47-,48-,49-/m0/s1
• InChIKey: PKONOEYSUALMDY-SAVBYNOOSA-N
• XLogP: 5.25
• TPSA: 285.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1194.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-cyclohexylethyl)-N-[(3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]-N'-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]propanediamide?

The IUPAC name of (2S)-2-(2-cyclohexylethyl)-N-[(3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]-N'-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]propanediamide (CID 176897507) is (2S)-2-(2-cyclohexylethyl)-N-[(3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]-N'-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]propanediamide.

What is the SMILES notation for (2S)-2-(2-cyclohexylethyl)-N-[(3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]-N'-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]propanediamide?

The canonical SMILES for (2S)-2-(2-cyclohexylethyl)-N-[(3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]-N'-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]propanediamide is CC(C)C[C@@H](CC(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC1(CN(C)C)CCC1)NC(=O)[C@H](CCC1CCCCC1)C(=O)N[C@@H]1CCCN1C(=O)c1ccc(F)cc1.

What is the InChIKey of (2S)-2-(2-cyclohexylethyl)-N-[(3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]-N'-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]propanediamide?

The InChIKey is PKONOEYSUALMDY-SAVBYNOOSA-N. The full InChI is InChI=1S/C63H104FN11O10/c1-39(2)34-45(66-52(78)46(28-23-42-20-16-15-17-21-42)53(79)69-49-22-18-33-75(49)56(82)43-24-26-44(64)27-25-43)37-51(77)70-61(9,10)58(84)68-47(35-40(3)4)54(80)67-48(36-41(5)6)55(81)72-62(11,12)59(85)73-60(7,8)57(83)65-32-29-50(76)71-63(30-19-31-63)38-74(13)14/h24-27,39-42,45-49H,15-23,28-38H2,1-14H3,(H,65,83)(H,66,78)(H,67,80)(H,68,84)(H,69,79)(H,70,77)(H,71,76)(H,72,81)(H,73,85)/t45-,46-,47-,48-,49-/m0/s1.

What are the key properties of (2S)-2-(2-cyclohexylethyl)-N-[(3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]-N'-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]propanediamide?

(2S)-2-(2-cyclohexylethyl)-N-[(3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]-N'-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]propanediamide has a molecular weight of 1194.59 g/mol, XLogP of 5.25, 32 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-cyclohexylethyl)-N-[(3S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-5-methyl-1-oxohexan-3-yl]-N'-[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]propanediamide is sourced from PubChem (CID 176897507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).