7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;bis(2,2,2-trifluoroacetic acid)

C86H110F10N12O22S2 — CID 158719285

About 7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;bis(2,2,2-trifluoroacetic acid)

7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158719285) has the molecular formula C86H110F10N12O22S2 and a molecular weight of 1918.00 g/mol. Its IUPAC name is 7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158719285
• Molecular Formula: C86H110F10N12O22S2
• Molecular Weight: 1918.00 g/mol
• Exact Mass: 1916.71
• IUPAC Name: 7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCC(=O)NCCCC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)C(=O)CO.CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCC(=O)NCCCC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)C(=O)CO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C41H54F2N6O9S.2C2HF3O2/c1-41(2,3)38(32-18-26(28-19-27(42)11-12-29(28)43)22-48(32)21-25-8-5-4-6-9-25)49(36(53)23-50)17-14-30(44)39(56)47-16-13-35(52)46-15-7-10-33(51)34(20-37(54)55)59-24-31(45)40(57)58;1-41(2,3)37(33-18-26(29-19-27(42)11-12-30(29)43)22-48(33)21-25-8-5-4-6-9-25)49(36(53)23-50)17-14-31(44)38(54)47-16-13-35(52)46-15-7-10-28(51)20-34(40(57)58)59-24-32(45)39(55)56;2*3-2(4,5)1(6)7/h4-6,8-9,11-12,18-19,22,30-31,34,38,50H,7,10,13-17,20-21,23-24,44-45H2,1-3H3,(H,46,52)(H,47,56)(H,54,55)(H,57,58);4-6,8-9,11-12,18-19,22,31-32,34,37,50H,7,10,13-17,20-21,23-24,44-45H2,1-3H3,(H,46,52)(H,47,54)(H,55,56)(H,57,58);2*(H,6,7)/t30-,31-,34?,38-;31-,32-,34?,37-;;/m00../s1
• InChIKey: JXTGDDQNDWJVMA-UFQCPTLYSA-N
• XLogP: 7.40
• TPSA: 569.36 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 48
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1918.00
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 158719285) is 7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCC(=O)NCCCC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)C(=O)CO.CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CC[C@H](N)C(=O)NCCC(=O)NCCCC(=O)CC(SC[C@H](N)C(=O)O)C(=O)O)C(=O)CO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JXTGDDQNDWJVMA-UFQCPTLYSA-N. The full InChI is InChI=1S/2C41H54F2N6O9S.2C2HF3O2/c1-41(2,3)38(32-18-26(28-19-27(42)11-12-29(28)43)22-48(32)21-25-8-5-4-6-9-25)49(36(53)23-50)17-14-30(44)39(56)47-16-13-35(52)46-15-7-10-33(51)34(20-37(54)55)59-24-31(45)40(57)58;1-41(2,3)37(33-18-26(29-19-27(42)11-12-30(29)43)22-48(33)21-25-8-5-4-6-9-25)49(36(53)23-50)17-14-31(44)38(54)47-16-13-35(52)46-15-7-10-28(51)20-34(40(57)58)59-24-32(45)39(55)56;2*3-2(4,5)1(6)7/h4-6,8-9,11-12,18-19,22,30-31,34,38,50H,7,10,13-17,20-21,23-24,44-45H2,1-3H3,(H,46,52)(H,47,56)(H,54,55)(H,57,58);4-6,8-9,11-12,18-19,22,31-32,34,37,50H,7,10,13-17,20-21,23-24,44-45H2,1-3H3,(H,46,52)(H,47,54)(H,55,56)(H,57,58);2*(H,6,7)/t30-,31-,34?,38-;31-,32-,34?,37-;;/m00../s1.

What are the key properties of 7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;bis(2,2,2-trifluoroacetic acid)?

7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1918.00 g/mol, XLogP of 7.40, 48 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;7-[3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoylamino]-3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-oxoheptanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158719285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).