5-[2-(methylamino)propanoylamino]-N-[[1-[4-[4-[4-[4-[[[5-[2-(methylamino)propanoylamino]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carboxamide

C64H86N12O6 — CID 123833897

About 5-[2-(methylamino)propanoylamino]-N-[[1-[4-[4-[4-[4-[[[5-[2-(methylamino)propanoylamino]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carboxamide

5-[2-(methylamino)propanoylamino]-N-[[1-[4-[4-[4-[4-[[[5-[2-(methylamino)propanoylamino]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carboxamide (PubChem CID 123833897) has the molecular formula C64H86N12O6 and a molecular weight of 1119.47 g/mol. Its IUPAC name is 5-[2-(methylamino)propanoylamino]-N-[[1-[4-[4-[4-[4-[[[5-[2-(methylamino)propanoylamino]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(methylamino)propanoylamino]-N-[[1-[4-[4-[4-[4-[[[5-[2-(methylamino)propanoylamino]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carboxamide
• PubChem CID: 123833897
• Molecular Formula: C64H86N12O6
• Molecular Weight: 1119.47 g/mol
• Exact Mass: 1118.68
• IUPAC Name: 5-[2-(methylamino)propanoylamino]-N-[[1-[4-[4-[4-[4-[[[5-[2-(methylamino)propanoylamino]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carboxamide
• SMILES: CNC(C)C(=O)NC1CCCCC2CCC(C(=O)NC(c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc(C(NC(=O)C6CCC7CCCCC(NC(=O)C(C)NC)C(=O)C76)c6ccccc6)nn5)cc4)nn3)C2C1=O
• InChI: InChI=1S/C64H86N12O6/c1-41(65-3)61(79)67-51-27-13-11-21-45-33-35-49(55(45)59(51)77)63(81)69-57(47-23-7-5-8-24-47)53-39-75(73-71-53)37-17-15-19-43-29-31-44(32-30-43)20-16-18-38-76-40-54(72-74-76)58(48-25-9-6-10-26-48)70-64(82)50-36-34-46-22-12-14-28-52(60(78)56(46)50)68-62(80)42(2)66-4/h5-10,23-26,29-32,39-42,45-46,49-52,55-58,65-66H,11-22,27-28,33-38H2,1-4H3,(H,67,79)(H,68,80)(H,69,81)(H,70,82)
• InChIKey: YXYXDVYBWKJQKU-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 236.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1119.47
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)propanoylamino]-N-[[1-[4-[4-[4-[4-[[[5-[2-(methylamino)propanoylamino]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carboxamide?

The IUPAC name of 5-[2-(methylamino)propanoylamino]-N-[[1-[4-[4-[4-[4-[[[5-[2-(methylamino)propanoylamino]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carboxamide (CID 123833897) is 5-[2-(methylamino)propanoylamino]-N-[[1-[4-[4-[4-[4-[[[5-[2-(methylamino)propanoylamino]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carboxamide.

What is the SMILES notation for 5-[2-(methylamino)propanoylamino]-N-[[1-[4-[4-[4-[4-[[[5-[2-(methylamino)propanoylamino]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carboxamide?

The canonical SMILES for 5-[2-(methylamino)propanoylamino]-N-[[1-[4-[4-[4-[4-[[[5-[2-(methylamino)propanoylamino]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carboxamide is CNC(C)C(=O)NC1CCCCC2CCC(C(=O)NC(c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc(C(NC(=O)C6CCC7CCCCC(NC(=O)C(C)NC)C(=O)C76)c6ccccc6)nn5)cc4)nn3)C2C1=O.

What is the InChIKey of 5-[2-(methylamino)propanoylamino]-N-[[1-[4-[4-[4-[4-[[[5-[2-(methylamino)propanoylamino]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carboxamide?

The InChIKey is YXYXDVYBWKJQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H86N12O6/c1-41(65-3)61(79)67-51-27-13-11-21-45-33-35-49(55(45)59(51)77)63(81)69-57(47-23-7-5-8-24-47)53-39-75(73-71-53)37-17-15-19-43-29-31-44(32-30-43)20-16-18-38-76-40-54(72-74-76)58(48-25-9-6-10-26-48)70-64(82)50-36-34-46-22-12-14-28-52(60(78)56(46)50)68-62(80)42(2)66-4/h5-10,23-26,29-32,39-42,45-46,49-52,55-58,65-66H,11-22,27-28,33-38H2,1-4H3,(H,67,79)(H,68,80)(H,69,81)(H,70,82).

What are the key properties of 5-[2-(methylamino)propanoylamino]-N-[[1-[4-[4-[4-[4-[[[5-[2-(methylamino)propanoylamino]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carboxamide?

5-[2-(methylamino)propanoylamino]-N-[[1-[4-[4-[4-[4-[[[5-[2-(methylamino)propanoylamino]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carboxamide has a molecular weight of 1119.47 g/mol, XLogP of 7.08, 24 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(methylamino)propanoylamino]-N-[[1-[4-[4-[4-[4-[[[5-[2-(methylamino)propanoylamino]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]butyl]phenyl]butyl]triazol-4-yl]-phenylmethyl]-4-oxo-1,2,3,3a,5,6,7,8,9,9a-decahydrocyclopenta[8]annulene-3-carboxamide is sourced from PubChem (CID 123833897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).