N,N'-bis(3,3-dimethylbutyl)-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide

C52H100N8O5 — CID 143577687

About N,N'-bis(3,3-dimethylbutyl)-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide

N,N'-bis(3,3-dimethylbutyl)-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide (PubChem CID 143577687) has the molecular formula C52H100N8O5 and a molecular weight of 917.42 g/mol. Its IUPAC name is N,N'-bis(3,3-dimethylbutyl)-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide.

Molecular Properties

• Compound Name: N,N'-bis(3,3-dimethylbutyl)-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide
• PubChem CID: 143577687
• Molecular Formula: C52H100N8O5
• Molecular Weight: 917.42 g/mol
• Exact Mass: 916.78
• IUPAC Name: N,N'-bis(3,3-dimethylbutyl)-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCC(C)(C)C)C(=O)CCCCCCCCC(=O)N(CCC(C)(C)C)C[C@@H]1CCCN1C(=O)[C@@H](NC[C@H](C)NC)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C52H100N8O5/c1-38(53-15)35-55-44(51(9,10)11)47(64)59-31-23-25-40(59)36-57(33-29-49(3,4)5)42(61)27-21-19-17-18-20-22-28-43(62)58(34-30-50(6,7)8)37-41-26-24-32-60(41)48(65)45(52(12,13)14)56-46(63)39(2)54-16/h38-41,44-45,53-55H,17-37H2,1-16H3,(H,56,63)/t38-,39-,40-,41-,44+,45+/m0/s1
• InChIKey: YPSUNSJQWNHHRU-RUBGHMTHSA-N
• XLogP: 7.37
• TPSA: 146.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.42
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3,3-dimethylbutyl)-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide?

The IUPAC name of N,N'-bis(3,3-dimethylbutyl)-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide (CID 143577687) is N,N'-bis(3,3-dimethylbutyl)-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide.

What is the SMILES notation for N,N'-bis(3,3-dimethylbutyl)-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide?

The canonical SMILES for N,N'-bis(3,3-dimethylbutyl)-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCC(C)(C)C)C(=O)CCCCCCCCC(=O)N(CCC(C)(C)C)C[C@@H]1CCCN1C(=O)[C@@H](NC[C@H](C)NC)C(C)(C)C)C(C)(C)C.

What is the InChIKey of N,N'-bis(3,3-dimethylbutyl)-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide?

The InChIKey is YPSUNSJQWNHHRU-RUBGHMTHSA-N. The full InChI is InChI=1S/C52H100N8O5/c1-38(53-15)35-55-44(51(9,10)11)47(64)59-31-23-25-40(59)36-57(33-29-49(3,4)5)42(61)27-21-19-17-18-20-22-28-43(62)58(34-30-50(6,7)8)37-41-26-24-32-60(41)48(65)45(52(12,13)14)56-46(63)39(2)54-16/h38-41,44-45,53-55H,17-37H2,1-16H3,(H,56,63)/t38-,39-,40-,41-,44+,45+/m0/s1.

What are the key properties of N,N'-bis(3,3-dimethylbutyl)-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide?

N,N'-bis(3,3-dimethylbutyl)-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide has a molecular weight of 917.42 g/mol, XLogP of 7.37, 26 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis(3,3-dimethylbutyl)-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide is sourced from PubChem (CID 143577687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).