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

C54H87N7O5 — CID 89323447

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

N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis[(2R)-2-phenylpropyl]decanediamide (PubChem CID 89323447) has the molecular formula C54H87N7O5 and a molecular weight of 914.33 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis[(2R)-2-phenylpropyl]decanediamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis[(2R)-2-phenylpropyl]decanediamide
• PubChem CID: 89323447
• Molecular Formula: C54H87N7O5
• Molecular Weight: 914.33 g/mol
• Exact Mass: 913.68
• IUPAC Name: N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis[(2R)-2-phenylpropyl]decanediamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(C[C@H](C)c1ccccc1)C(=O)CCCCCCCCC(=O)N(C[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C)C[C@H](C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C54H87N7O5/c1-39(42-25-17-15-18-26-42)35-58(37-44-29-23-33-60(44)51(65)48(55)53(4,5)6)46(62)31-21-13-11-12-14-22-32-47(63)59(36-40(2)43-27-19-16-20-28-43)38-45-30-24-34-61(45)52(66)49(54(7,8)9)57-50(64)41(3)56-10/h15-20,25-28,39-41,44-45,48-49,56H,11-14,21-24,29-38,55H2,1-10H3,(H,57,64)/t39-,40-,41-,44-,45-,48+,49+/m0/s1
• InChIKey: CGEQMLOUJNYKRJ-UJXVFTECSA-N
• XLogP: 7.87
• TPSA: 148.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.33
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis[(2R)-2-phenylpropyl]decanediamide (CID 89323447) is N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis[(2R)-2-phenylpropyl]decanediamide.

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

The canonical SMILES for N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis[(2R)-2-phenylpropyl]decanediamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(C[C@H](C)c1ccccc1)C(=O)CCCCCCCCC(=O)N(C[C@@H]1CCCN1C(=O)[C@@H](N)C(C)(C)C)C[C@H](C)c1ccccc1)C(C)(C)C.

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

The InChIKey is CGEQMLOUJNYKRJ-UJXVFTECSA-N. The full InChI is InChI=1S/C54H87N7O5/c1-39(42-25-17-15-18-26-42)35-58(37-44-29-23-33-60(44)51(65)48(55)53(4,5)6)46(62)31-21-13-11-12-14-22-32-47(63)59(36-40(2)43-27-19-16-20-28-43)38-45-30-24-34-61(45)52(66)49(54(7,8)9)57-50(64)41(3)56-10/h15-20,25-28,39-41,44-45,48-49,56H,11-14,21-24,29-38,55H2,1-10H3,(H,57,64)/t39-,40-,41-,44-,45-,48+,49+/m0/s1.

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

N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis[(2R)-2-phenylpropyl]decanediamide has a molecular weight of 914.33 g/mol, XLogP of 7.87, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-N'-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis[(2R)-2-phenylpropyl]decanediamide is sourced from PubChem (CID 89323447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).