3-hydroxy-4-methyl-2-[methyl-[3-methyl-2-[methyl(5-methylhexanoyl)amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[[3-methyl-1-[methyl-[4-methyl-1-[[2-[[1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanamide

C69H126N12O13 — CID 123627279

About 3-hydroxy-4-methyl-2-[methyl-[3-methyl-2-[methyl(5-methylhexanoyl)amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[[3-methyl-1-[methyl-[4-methyl-1-[[2-[[1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanamide

3-hydroxy-4-methyl-2-[methyl-[3-methyl-2-[methyl(5-methylhexanoyl)amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[[3-methyl-1-[methyl-[4-methyl-1-[[2-[[1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanamide (PubChem CID 123627279) has the molecular formula C69H126N12O13 and a molecular weight of 1331.84 g/mol. Its IUPAC name is 3-hydroxy-4-methyl-2-[methyl-[3-methyl-2-[methyl(5-methylhexanoyl)amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[[3-methyl-1-[methyl-[4-methyl-1-[[2-[[1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanamide.

Molecular Properties

• Compound Name: 3-hydroxy-4-methyl-2-[methyl-[3-methyl-2-[methyl(5-methylhexanoyl)amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[[3-methyl-1-[methyl-[4-methyl-1-[[2-[[1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanamide
• PubChem CID: 123627279
• Molecular Formula: C69H126N12O13
• Molecular Weight: 1331.84 g/mol
• Exact Mass: 1330.96
• IUPAC Name: 3-hydroxy-4-methyl-2-[methyl-[3-methyl-2-[methyl(5-methylhexanoyl)amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[[3-methyl-1-[methyl-[4-methyl-1-[[2-[[1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanamide
• SMILES: CCCC(NC(=O)C(C(O)C(C)CCN1CC2CCC(C1)O2)N(C)C(=O)C(C(C)C)N(C)C(=O)CCCC(C)C)C(=O)N(C)C(C)C(=O)N(C)C(C=O)(CC(C)C)NC(C(=O)N(C)C(CC(C)C)C(=O)NC(C)(C=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC)C(C)C
• InChI: InChI=1S/C69H126N12O13/c1-25-27-52(71-62(88)58(59(85)47(14)32-33-81-37-50-30-31-51(38-81)94-50)79(23)67(93)57(46(12)13)78(22)55(84)29-26-28-41(2)3)65(91)75(19)49(16)64(90)80(24)69(40-83,36-44(8)9)73-56(45(10)11)66(92)77(21)54(35-43(6)7)61(87)74-68(17,39-82)72-48(15)63(89)76(20)53(34-42(4)5)60(86)70-18/h39-54,56-59,72-73,85H,25-38H2,1-24H3,(H,70,86)(H,71,88)(H,74,87)
• InChIKey: IEPVYDDHOZXMML-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 300.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 41
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.84
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methyl-2-[methyl-[3-methyl-2-[methyl(5-methylhexanoyl)amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[[3-methyl-1-[methyl-[4-methyl-1-[[2-[[1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanamide?

The IUPAC name of 3-hydroxy-4-methyl-2-[methyl-[3-methyl-2-[methyl(5-methylhexanoyl)amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[[3-methyl-1-[methyl-[4-methyl-1-[[2-[[1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanamide (CID 123627279) is 3-hydroxy-4-methyl-2-[methyl-[3-methyl-2-[methyl(5-methylhexanoyl)amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[[3-methyl-1-[methyl-[4-methyl-1-[[2-[[1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanamide.

What is the SMILES notation for 3-hydroxy-4-methyl-2-[methyl-[3-methyl-2-[methyl(5-methylhexanoyl)amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[[3-methyl-1-[methyl-[4-methyl-1-[[2-[[1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanamide?

The canonical SMILES for 3-hydroxy-4-methyl-2-[methyl-[3-methyl-2-[methyl(5-methylhexanoyl)amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[[3-methyl-1-[methyl-[4-methyl-1-[[2-[[1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanamide is CCCC(NC(=O)C(C(O)C(C)CCN1CC2CCC(C1)O2)N(C)C(=O)C(C(C)C)N(C)C(=O)CCCC(C)C)C(=O)N(C)C(C)C(=O)N(C)C(C=O)(CC(C)C)NC(C(=O)N(C)C(CC(C)C)C(=O)NC(C)(C=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC)C(C)C.

What is the InChIKey of 3-hydroxy-4-methyl-2-[methyl-[3-methyl-2-[methyl(5-methylhexanoyl)amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[[3-methyl-1-[methyl-[4-methyl-1-[[2-[[1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanamide?

The InChIKey is IEPVYDDHOZXMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H126N12O13/c1-25-27-52(71-62(88)58(59(85)47(14)32-33-81-37-50-30-31-51(38-81)94-50)79(23)67(93)57(46(12)13)78(22)55(84)29-26-28-41(2)3)65(91)75(19)49(16)64(90)80(24)69(40-83,36-44(8)9)73-56(45(10)11)66(92)77(21)54(35-43(6)7)61(87)74-68(17,39-82)72-48(15)63(89)76(20)53(34-42(4)5)60(86)70-18/h39-54,56-59,72-73,85H,25-38H2,1-24H3,(H,70,86)(H,71,88)(H,74,87).

What are the key properties of 3-hydroxy-4-methyl-2-[methyl-[3-methyl-2-[methyl(5-methylhexanoyl)amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[[3-methyl-1-[methyl-[4-methyl-1-[[2-[[1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanamide?

3-hydroxy-4-methyl-2-[methyl-[3-methyl-2-[methyl(5-methylhexanoyl)amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[[3-methyl-1-[methyl-[4-methyl-1-[[2-[[1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanamide has a molecular weight of 1331.84 g/mol, XLogP of 4.02, 41 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-methyl-2-[methyl-[3-methyl-2-[methyl(5-methylhexanoyl)amino]butanoyl]amino]-N-[1-[methyl-[1-[methyl-[4-methyl-2-[[3-methyl-1-[methyl-[4-methyl-1-[[2-[[1-[methyl-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanamide is sourced from PubChem (CID 123627279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).