3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid

C45H47F2N3O5S — CID 130454259

About 3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 130454259) has the molecular formula C45H47F2N3O5S and a molecular weight of 779.95 g/mol. Its IUPAC name is 3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid
• PubChem CID: 130454259
• Molecular Formula: C45H47F2N3O5S
• Molecular Weight: 779.95 g/mol
• Exact Mass: 779.32
• IUPAC Name: 3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CSCCC(=O)O
• InChI: InChI=1S/C45H47F2N3O5S/c1-45(2,3)43(40-24-31(37-25-32(46)18-19-39(37)47)27-49(40)26-30-12-5-4-6-13-30)50(41(51)29-56-23-20-42(52)53)22-11-21-48-44(54)55-28-38-35-16-9-7-14-33(35)34-15-8-10-17-36(34)38/h4-10,12-19,24-25,27,38,43H,11,20-23,26,28-29H2,1-3H3,(H,48,54)(H,52,53)/t43-/m0/s1
• InChIKey: OPUWDVZLTVRXQV-QLKFWGTOSA-N
• XLogP: 9.53
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.95
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

The IUPAC name of 3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid (CID 130454259) is 3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

What is the SMILES notation for 3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

The canonical SMILES for 3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)CSCCC(=O)O.

What is the InChIKey of 3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

The InChIKey is OPUWDVZLTVRXQV-QLKFWGTOSA-N. The full InChI is InChI=1S/C45H47F2N3O5S/c1-45(2,3)43(40-24-31(37-25-32(46)18-19-39(37)47)27-49(40)26-30-12-5-4-6-13-30)50(41(51)29-56-23-20-42(52)53)22-11-21-48-44(54)55-28-38-35-16-9-7-14-33(35)34-15-8-10-17-36(34)38/h4-10,12-19,24-25,27,38,43H,11,20-23,26,28-29H2,1-3H3,(H,48,54)(H,52,53)/t43-/m0/s1.

What are the key properties of 3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid?

3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 779.95 g/mol, XLogP of 9.53, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 130454259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).