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

C43H54F2N6O9S — CID 135140010

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

(2R)-3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoylamino]propanoic acid (PubChem CID 135140010) has the molecular formula C43H54F2N6O9S and a molecular weight of 869.00 g/mol. Its IUPAC name is (2R)-3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoylamino]propanoic acid
• PubChem CID: 135140010
• Molecular Formula: C43H54F2N6O9S
• Molecular Weight: 869.00 g/mol
• Exact Mass: 868.36
• IUPAC Name: (2R)-3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoylamino]propanoic acid
• SMILES: CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](NC(=O)CCOCCOCCNC(=O)CN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C43H54F2N6O9S/c1-43(2,3)41(35-22-30(32-23-31(44)10-11-33(32)45)25-49(35)24-29-8-5-4-6-9-29)50(17-7-15-46)40(56)28-61-27-34(42(57)58)48-36(52)14-18-59-20-21-60-19-16-47-37(53)26-51-38(54)12-13-39(51)55/h4-6,8-13,22-23,25,34,41H,7,14-21,24,26-28,46H2,1-3H3,(H,47,53)(H,48,52)(H,57,58)/t34-,41?/m0/s1
• InChIKey: OYJBCWRLFIFOFD-YUBUVMJQSA-N
• XLogP: 3.51
• TPSA: 202.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.00
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoylamino]propanoic acid (CID 135140010) is (2R)-3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoylamino]propanoic acid.

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

The canonical SMILES for (2R)-3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoylamino]propanoic acid is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSC[C@H](NC(=O)CCOCCOCCNC(=O)CN1C(=O)C=CC1=O)C(=O)O.

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

The InChIKey is OYJBCWRLFIFOFD-YUBUVMJQSA-N. The full InChI is InChI=1S/C43H54F2N6O9S/c1-43(2,3)41(35-22-30(32-23-31(44)10-11-33(32)45)25-49(35)24-29-8-5-4-6-9-29)50(17-7-15-46)40(56)28-61-27-34(42(57)58)48-36(52)14-18-59-20-21-60-19-16-47-37(53)26-51-38(54)12-13-39(51)55/h4-6,8-13,22-23,25,34,41H,7,14-21,24,26-28,46H2,1-3H3,(H,47,53)(H,48,52)(H,57,58)/t34-,41?/m0/s1.

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

(2R)-3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoylamino]propanoic acid has a molecular weight of 869.00 g/mol, XLogP of 3.51, 25 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]propanoylamino]propanoic acid is sourced from PubChem (CID 135140010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).