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-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(naphthalen-1-ylmethyl)decanediamide

C63H91N7O6 — CID 147929306

About 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-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(naphthalen-1-ylmethyl)decanediamide

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-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(naphthalen-1-ylmethyl)decanediamide (PubChem CID 147929306) has the molecular formula C63H91N7O6 and a molecular weight of 1042.46 g/mol. Its IUPAC name is 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-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(naphthalen-1-ylmethyl)decanediamide.

Molecular Properties

• Compound Name: 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-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(naphthalen-1-ylmethyl)decanediamide
• PubChem CID: 147929306
• Molecular Formula: C63H91N7O6
• Molecular Weight: 1042.46 g/mol
• Exact Mass: 1041.70
• IUPAC Name: 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-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(naphthalen-1-ylmethyl)decanediamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(Cc1cccc2ccccc12)C(=O)CCCCCCCCC(=O)N(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C63H91N7O6/c1-11-44(2)58(73)65-56(62(4,5)6)60(75)69-38-24-32-50(69)42-67(40-48-30-22-28-46-26-18-20-34-52(46)48)54(71)36-16-14-12-13-15-17-37-55(72)68(41-49-31-23-29-47-27-19-21-35-53(47)49)43-51-33-25-39-70(51)61(76)57(63(7,8)9)66-59(74)45(3)64-10/h18-23,26-31,34-35,44-45,50-51,56-57,64H,11-17,24-25,32-33,36-43H2,1-10H3,(H,65,73)(H,66,74)/t44-,45+,50+,51+,56-,57-/m1/s1
• InChIKey: IJOFFQSXCLLVPK-DYFZTMLZSA-N
• XLogP: 10.17
• TPSA: 151.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.46
LogP ≤ 5	10.17
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)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(naphthalen-1-ylmethyl)decanediamide?

The IUPAC name of 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-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(naphthalen-1-ylmethyl)decanediamide (CID 147929306) is 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-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(naphthalen-1-ylmethyl)decanediamide.

What is the SMILES notation for 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-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(naphthalen-1-ylmethyl)decanediamide?

The canonical SMILES for 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-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(naphthalen-1-ylmethyl)decanediamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(Cc1cccc2ccccc12)C(=O)CCCCCCCCC(=O)N(Cc1cccc2ccccc12)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C.

What is the InChIKey of 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-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(naphthalen-1-ylmethyl)decanediamide?

The InChIKey is IJOFFQSXCLLVPK-DYFZTMLZSA-N. The full InChI is InChI=1S/C63H91N7O6/c1-11-44(2)58(73)65-56(62(4,5)6)60(75)69-38-24-32-50(69)42-67(40-48-30-22-28-46-26-18-20-34-52(46)48)54(71)36-16-14-12-13-15-17-37-55(72)68(41-49-31-23-29-47-27-19-21-35-53(47)49)43-51-33-25-39-70(51)61(76)57(63(7,8)9)66-59(74)45(3)64-10/h18-23,26-31,34-35,44-45,50-51,56-57,64H,11-17,24-25,32-33,36-43H2,1-10H3,(H,65,73)(H,66,74)/t44-,45+,50+,51+,56-,57-/m1/s1.

What are the key properties of 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-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(naphthalen-1-ylmethyl)decanediamide?

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-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(naphthalen-1-ylmethyl)decanediamide has a molecular weight of 1042.46 g/mol, XLogP of 10.17, 25 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N,N'-bis(naphthalen-1-ylmethyl)decanediamide is sourced from PubChem (CID 147929306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).