(2S)-2-butyl-N-[(2S)-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]-4-methyl-1-oxopentan-2-yl]-N'-[(2S)-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]propanediamide

C56H96N12O11 — CID 176897515

About (2S)-2-butyl-N-[(2S)-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]-4-methyl-1-oxopentan-2-yl]-N'-[(2S)-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]propanediamide

(2S)-2-butyl-N-[(2S)-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]-4-methyl-1-oxopentan-2-yl]-N'-[(2S)-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]propanediamide (PubChem CID 176897515) has the molecular formula C56H96N12O11 and a molecular weight of 1113.46 g/mol. Its IUPAC name is (2S)-2-butyl-N-[(2S)-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]-4-methyl-1-oxopentan-2-yl]-N'-[(2S)-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]propanediamide.

Molecular Properties

• Compound Name: (2S)-2-butyl-N-[(2S)-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]-4-methyl-1-oxopentan-2-yl]-N'-[(2S)-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]propanediamide
• PubChem CID: 176897515
• Molecular Formula: C56H96N12O11
• Molecular Weight: 1113.46 g/mol
• Exact Mass: 1112.73
• IUPAC Name: (2S)-2-butyl-N-[(2S)-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]-4-methyl-1-oxopentan-2-yl]-N'-[(2S)-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]propanediamide
• SMILES: CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=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)C(=O)N[C@@H]1CCCN1C(=O)c1coc(C)n1
• InChI: InChI=1S/C56H96N12O11/c1-17-18-21-37(45(71)62-42-22-19-27-68(42)49(75)41-31-79-36(8)58-41)44(70)59-39(29-34(4)5)47(73)64-54(11,12)51(77)61-38(28-33(2)3)46(72)60-40(30-35(6)7)48(74)65-55(13,14)52(78)66-53(9,10)50(76)57-26-23-43(69)63-56(24-20-25-56)32-67(15)16/h31,33-35,37-40,42H,17-30,32H2,1-16H3,(H,57,76)(H,59,70)(H,60,72)(H,61,77)(H,62,71)(H,63,69)(H,64,73)(H,65,74)(H,66,78)/t37-,38-,39-,40-,42-/m0/s1
• InChIKey: GXXVEVABBGYVCP-FQZHYLABSA-N
• XLogP: 2.85
• TPSA: 311.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.46
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butyl-N-[(2S)-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]-4-methyl-1-oxopentan-2-yl]-N'-[(2S)-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]propanediamide?

The IUPAC name of (2S)-2-butyl-N-[(2S)-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]-4-methyl-1-oxopentan-2-yl]-N'-[(2S)-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]propanediamide (CID 176897515) is (2S)-2-butyl-N-[(2S)-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]-4-methyl-1-oxopentan-2-yl]-N'-[(2S)-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]propanediamide.

What is the SMILES notation for (2S)-2-butyl-N-[(2S)-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]-4-methyl-1-oxopentan-2-yl]-N'-[(2S)-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]propanediamide?

The canonical SMILES for (2S)-2-butyl-N-[(2S)-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]-4-methyl-1-oxopentan-2-yl]-N'-[(2S)-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]propanediamide is CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=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)C(=O)N[C@@H]1CCCN1C(=O)c1coc(C)n1.

What is the InChIKey of (2S)-2-butyl-N-[(2S)-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]-4-methyl-1-oxopentan-2-yl]-N'-[(2S)-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]propanediamide?

The InChIKey is GXXVEVABBGYVCP-FQZHYLABSA-N. The full InChI is InChI=1S/C56H96N12O11/c1-17-18-21-37(45(71)62-42-22-19-27-68(42)49(75)41-31-79-36(8)58-41)44(70)59-39(29-34(4)5)47(73)64-54(11,12)51(77)61-38(28-33(2)3)46(72)60-40(30-35(6)7)48(74)65-55(13,14)52(78)66-53(9,10)50(76)57-26-23-43(69)63-56(24-20-25-56)32-67(15)16/h31,33-35,37-40,42H,17-30,32H2,1-16H3,(H,57,76)(H,59,70)(H,60,72)(H,61,77)(H,62,71)(H,63,69)(H,64,73)(H,65,74)(H,66,78)/t37-,38-,39-,40-,42-/m0/s1.

What are the key properties of (2S)-2-butyl-N-[(2S)-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]-4-methyl-1-oxopentan-2-yl]-N'-[(2S)-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]propanediamide?

(2S)-2-butyl-N-[(2S)-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]-4-methyl-1-oxopentan-2-yl]-N'-[(2S)-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]propanediamide has a molecular weight of 1113.46 g/mol, XLogP of 2.85, 31 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-butyl-N-[(2S)-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]-4-methyl-1-oxopentan-2-yl]-N'-[(2S)-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]propanediamide is sourced from PubChem (CID 176897515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).