(2R,5S)-5-acetamido-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxoundecanoic acid

C82H112F4N8O10S2 — CID 160671311

About (2R,5S)-5-acetamido-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxoundecanoic acid

(2R,5S)-5-acetamido-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxoundecanoic acid (PubChem CID 160671311) has the molecular formula C82H112F4N8O10S2 and a molecular weight of 1509.97 g/mol. Its IUPAC name is (2R,5S)-5-acetamido-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxoundecanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-acetamido-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxoundecanoic acid
• PubChem CID: 160671311
• Molecular Formula: C82H112F4N8O10S2
• Molecular Weight: 1509.97 g/mol
• Exact Mass: 1508.79
• IUPAC Name: (2R,5S)-5-acetamido-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxoundecanoic acid
• SMILES: CCCCCC[C@H](NC(C)=O)C(=O)C[C@@H](CSCC(=O)N(CCCN)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O.CCCCCC[C@H](NC(C)=O)C(=O)C[C@@H](CSCC(=O)N(CCCN)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/2C41H56F2N4O5S/c2*1-6-7-8-12-16-35(45-28(2)48)37(49)22-31(40(51)52)26-53-27-38(50)47(20-13-19-44)39(41(3,4)5)36-21-30(33-23-32(42)17-18-34(33)43)25-46(36)24-29-14-10-9-11-15-29/h2*9-11,14-15,17-18,21,23,25,31,35,39H,6-8,12-13,16,19-20,22,24,26-27,44H2,1-5H3,(H,45,48)(H,51,52)/t2*31-,35-,39-/m00/s1
• InChIKey: RMYRJRNQRMYSBD-DXPRTVPRSA-N
• XLogP: 15.23
• TPSA: 269.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 44
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1509.97
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,5S)-5-acetamido-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxoundecanoic acid (CID 160671311) is (2R,5S)-5-acetamido-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxoundecanoic acid.

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

The canonical SMILES for (2R,5S)-5-acetamido-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxoundecanoic acid is CCCCCC[C@H](NC(C)=O)C(=O)C[C@@H](CSCC(=O)N(CCCN)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O.CCCCCC[C@H](NC(C)=O)C(=O)C[C@@H](CSCC(=O)N(CCCN)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O.

What is the InChIKey of (2R,5S)-5-acetamido-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxoundecanoic acid?

The InChIKey is RMYRJRNQRMYSBD-DXPRTVPRSA-N. The full InChI is InChI=1S/2C41H56F2N4O5S/c2*1-6-7-8-12-16-35(45-28(2)48)37(49)22-31(40(51)52)26-53-27-38(50)47(20-13-19-44)39(41(3,4)5)36-21-30(33-23-32(42)17-18-34(33)43)25-46(36)24-29-14-10-9-11-15-29/h2*9-11,14-15,17-18,21,23,25,31,35,39H,6-8,12-13,16,19-20,22,24,26-27,44H2,1-5H3,(H,45,48)(H,51,52)/t2*31-,35-,39-/m00/s1.

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

(2R,5S)-5-acetamido-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxoundecanoic acid has a molecular weight of 1509.97 g/mol, XLogP of 15.23, 44 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-acetamido-2-[[2-[3-aminopropyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-4-oxoundecanoic acid is sourced from PubChem (CID 160671311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).