(2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-(4,4-dihydroxybutanoylamino)propanoic acid

C34H44F2N4O6S — CID 155061674

About (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-(4,4-dihydroxybutanoylamino)propanoic acid

(2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-(4,4-dihydroxybutanoylamino)propanoic acid (PubChem CID 155061674) has the molecular formula C34H44F2N4O6S and a molecular weight of 674.81 g/mol. Its IUPAC name is (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-(4,4-dihydroxybutanoylamino)propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-(4,4-dihydroxybutanoylamino)propanoic acid
• PubChem CID: 155061674
• Molecular Formula: C34H44F2N4O6S
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.29
• IUPAC Name: (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-(4,4-dihydroxybutanoylamino)propanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](NC(=O)CCC(O)O)C(=O)O
• InChI: InChI=1S/C34H44F2N4O6S/c1-34(2,3)32(40(15-7-14-37)30(42)21-47-20-27(33(45)46)38-29(41)12-13-31(43)44)28-16-23(25-17-24(35)10-11-26(25)36)19-39(28)18-22-8-5-4-6-9-22/h4-6,8-11,16-17,19,27,31-32,43-44H,7,12-15,18,20-21,37H2,1-3H3,(H,38,41)(H,45,46)/t27-,32-/m0/s1
• InChIKey: VGXCCTHRAVANHP-UCGGBYDDSA-N
• XLogP: 4.14
• TPSA: 158.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-(4,4-dihydroxybutanoylamino)propanoic acid?

The IUPAC name of (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-(4,4-dihydroxybutanoylamino)propanoic acid (CID 155061674) is (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-(4,4-dihydroxybutanoylamino)propanoic acid.

What is the SMILES notation for (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-(4,4-dihydroxybutanoylamino)propanoic acid?

The canonical SMILES for (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-(4,4-dihydroxybutanoylamino)propanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](NC(=O)CCC(O)O)C(=O)O.

What is the InChIKey of (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-(4,4-dihydroxybutanoylamino)propanoic acid?

The InChIKey is VGXCCTHRAVANHP-UCGGBYDDSA-N. The full InChI is InChI=1S/C34H44F2N4O6S/c1-34(2,3)32(40(15-7-14-37)30(42)21-47-20-27(33(45)46)38-29(41)12-13-31(43)44)28-16-23(25-17-24(35)10-11-26(25)36)19-39(28)18-22-8-5-4-6-9-22/h4-6,8-11,16-17,19,27,31-32,43-44H,7,12-15,18,20-21,37H2,1-3H3,(H,38,41)(H,45,46)/t27-,32-/m0/s1.

What are the key properties of (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-(4,4-dihydroxybutanoylamino)propanoic acid?

(2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-(4,4-dihydroxybutanoylamino)propanoic acid has a molecular weight of 674.81 g/mol, XLogP of 4.14, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-(4,4-dihydroxybutanoylamino)propanoic acid is sourced from PubChem (CID 155061674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).