N,N'-bis(2,3-dihydro-1H-inden-2-yl)-N-[[(2R)-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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide

C58H90N8O6 — CID 25069970

About N,N'-bis(2,3-dihydro-1H-inden-2-yl)-N-[[(2R)-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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide

N,N'-bis(2,3-dihydro-1H-inden-2-yl)-N-[[(2R)-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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide (PubChem CID 25069970) has the molecular formula C58H90N8O6 and a molecular weight of 995.41 g/mol. Its IUPAC name is N,N'-bis(2,3-dihydro-1H-inden-2-yl)-N-[[(2R)-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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide.

Molecular Properties

• Compound Name: N,N'-bis(2,3-dihydro-1H-inden-2-yl)-N-[[(2R)-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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide
• PubChem CID: 25069970
• Molecular Formula: C58H90N8O6
• Molecular Weight: 995.41 g/mol
• Exact Mass: 994.70
• IUPAC Name: N,N'-bis(2,3-dihydro-1H-inden-2-yl)-N-[[(2R)-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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1CN(C(=O)CCCCCCCCC(=O)N(C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1Cc2ccccc2C1)C1Cc2ccccc2C1)C(C)(C)C
• InChI: InChI=1S/C58H90N8O6/c1-39(59-9)53(69)61-51(57(3,4)5)55(71)63-31-21-27-45(63)37-65(47-33-41-23-17-18-24-42(41)34-47)49(67)29-15-13-11-12-14-16-30-50(68)66(48-35-43-25-19-20-26-44(43)36-48)38-46-28-22-32-64(46)56(72)52(58(6,7)8)62-54(70)40(2)60-10/h17-20,23-26,39-40,45-48,51-52,59-60H,11-16,21-22,27-38H2,1-10H3,(H,61,69)(H,62,70)/t39-,40-,45-,46+,51+,52+/m0/s1
• InChIKey: VBINFNVVHPKLRK-YGTLWPOYSA-N
• XLogP: 6.36
• TPSA: 163.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.41
LogP ≤ 5	6.36
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(2,3-dihydro-1H-inden-2-yl)-N-[[(2R)-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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide?

The IUPAC name of N,N'-bis(2,3-dihydro-1H-inden-2-yl)-N-[[(2R)-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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide (CID 25069970) is N,N'-bis(2,3-dihydro-1H-inden-2-yl)-N-[[(2R)-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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide.

What is the SMILES notation for N,N'-bis(2,3-dihydro-1H-inden-2-yl)-N-[[(2R)-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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide?

The canonical SMILES for N,N'-bis(2,3-dihydro-1H-inden-2-yl)-N-[[(2R)-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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1CN(C(=O)CCCCCCCCC(=O)N(C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1Cc2ccccc2C1)C1Cc2ccccc2C1)C(C)(C)C.

What is the InChIKey of N,N'-bis(2,3-dihydro-1H-inden-2-yl)-N-[[(2R)-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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide?

The InChIKey is VBINFNVVHPKLRK-YGTLWPOYSA-N. The full InChI is InChI=1S/C58H90N8O6/c1-39(59-9)53(69)61-51(57(3,4)5)55(71)63-31-21-27-45(63)37-65(47-33-41-23-17-18-24-42(41)34-47)49(67)29-15-13-11-12-14-16-30-50(68)66(48-35-43-25-19-20-26-44(43)36-48)38-46-28-22-32-64(46)56(72)52(58(6,7)8)62-54(70)40(2)60-10/h17-20,23-26,39-40,45-48,51-52,59-60H,11-16,21-22,27-38H2,1-10H3,(H,61,69)(H,62,70)/t39-,40-,45-,46+,51+,52+/m0/s1.

What are the key properties of N,N'-bis(2,3-dihydro-1H-inden-2-yl)-N-[[(2R)-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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide?

N,N'-bis(2,3-dihydro-1H-inden-2-yl)-N-[[(2R)-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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide has a molecular weight of 995.41 g/mol, XLogP of 6.36, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis(2,3-dihydro-1H-inden-2-yl)-N-[[(2R)-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)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]decanediamide is sourced from PubChem (CID 25069970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).