N-[2-[2-[2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-hydroxyethyl]sulfanylpropanoylamino]ethoxy]ethoxy]ethyl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide

C48H68F2N6O6S — CID 134175349

About N-[2-[2-[2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-hydroxyethyl]sulfanylpropanoylamino]ethoxy]ethoxy]ethyl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide

N-[2-[2-[2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-hydroxyethyl]sulfanylpropanoylamino]ethoxy]ethoxy]ethyl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide (PubChem CID 134175349) has the molecular formula C48H68F2N6O6S and a molecular weight of 895.17 g/mol. Its IUPAC name is N-[2-[2-[2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-hydroxyethyl]sulfanylpropanoylamino]ethoxy]ethoxy]ethyl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-hydroxyethyl]sulfanylpropanoylamino]ethoxy]ethoxy]ethyl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide
• PubChem CID: 134175349
• Molecular Formula: C48H68F2N6O6S
• Molecular Weight: 895.17 g/mol
• Exact Mass: 894.49
• IUPAC Name: N-[2-[2-[2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-hydroxyethyl]sulfanylpropanoylamino]ethoxy]ethoxy]ethyl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC1CCNC1)C(O)CSCCC(=O)NCCOCCOCCNC(=O)CCCCCN1CC=CC1=O
• InChI: InChI=1S/C48H68F2N6O6S/c1-48(2,3)47(42-29-38(40-30-39(49)15-16-41(40)50)34-55(42)32-36-11-6-4-7-12-36)56(33-37-17-19-51-31-37)46(60)35-63-28-18-44(58)53-21-25-62-27-26-61-24-20-52-43(57)13-8-5-9-22-54-23-10-14-45(54)59/h4,6-7,10-12,14-16,29-30,34,37,46-47,51,60H,5,8-9,13,17-28,31-33,35H2,1-3H3,(H,52,57)(H,53,58)/t37?,46?,47-/m0/s1
• InChIKey: QHIIAYOZAMMHBC-KUQQLUQTSA-N
• XLogP: 6.15
• TPSA: 137.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.17
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-hydroxyethyl]sulfanylpropanoylamino]ethoxy]ethoxy]ethyl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide?

The IUPAC name of N-[2-[2-[2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-hydroxyethyl]sulfanylpropanoylamino]ethoxy]ethoxy]ethyl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide (CID 134175349) is N-[2-[2-[2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-hydroxyethyl]sulfanylpropanoylamino]ethoxy]ethoxy]ethyl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[2-[2-[2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-hydroxyethyl]sulfanylpropanoylamino]ethoxy]ethoxy]ethyl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide?

The canonical SMILES for N-[2-[2-[2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-hydroxyethyl]sulfanylpropanoylamino]ethoxy]ethoxy]ethyl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC1CCNC1)C(O)CSCCC(=O)NCCOCCOCCNC(=O)CCCCCN1CC=CC1=O.

What is the InChIKey of N-[2-[2-[2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-hydroxyethyl]sulfanylpropanoylamino]ethoxy]ethoxy]ethyl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide?

The InChIKey is QHIIAYOZAMMHBC-KUQQLUQTSA-N. The full InChI is InChI=1S/C48H68F2N6O6S/c1-48(2,3)47(42-29-38(40-30-39(49)15-16-41(40)50)34-55(42)32-36-11-6-4-7-12-36)56(33-37-17-19-51-31-37)46(60)35-63-28-18-44(58)53-21-25-62-27-26-61-24-20-52-43(57)13-8-5-9-22-54-23-10-14-45(54)59/h4,6-7,10-12,14-16,29-30,34,37,46-47,51,60H,5,8-9,13,17-28,31-33,35H2,1-3H3,(H,52,57)(H,53,58)/t37?,46?,47-/m0/s1.

What are the key properties of N-[2-[2-[2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-hydroxyethyl]sulfanylpropanoylamino]ethoxy]ethoxy]ethyl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide?

N-[2-[2-[2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-hydroxyethyl]sulfanylpropanoylamino]ethoxy]ethoxy]ethyl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide has a molecular weight of 895.17 g/mol, XLogP of 6.15, 28 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(pyrrolidin-3-ylmethyl)amino]-2-hydroxyethyl]sulfanylpropanoylamino]ethoxy]ethoxy]ethyl]-6-(5-oxo-2H-pyrrol-1-yl)hexanamide is sourced from PubChem (CID 134175349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).