(2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid

C60H84F5N11O15S — CID 158748699

About (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid

(2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 158748699) has the molecular formula C60H84F5N11O15S and a molecular weight of 1326.45 g/mol. Its IUPAC name is (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 158748699
• Molecular Formula: C60H84F5N11O15S
• Molecular Weight: 1326.45 g/mol
• Exact Mass: 1325.58
• IUPAC Name: (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1nn(-c2cc(F)ccc2F)cc1Cc1ccccc1)C(C)(C)C)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C58H83F2N11O13S.C2HF3O2/c1-34(2)49(67-46(74)19-10-7-13-25-70-47(75)30-45(54(70)79)85-33-41(62)55(80)81)44(73)28-36(17-14-24-65-57(63)84)52(77)66-42(56(82)83)18-11-12-23-64-53(78)40(61)22-26-69(48(76)32-72)51(58(3,4)5)50-37(27-35-15-8-6-9-16-35)31-71(68-50)43-29-38(59)20-21-39(43)60;3-2(4,5)1(6)7/h6,8-9,15-16,20-21,29,31,34,36,40-42,45,49,51,72H,7,10-14,17-19,22-28,30,32-33,61-62H2,1-5H3,(H,64,78)(H,66,77)(H,67,74)(H,80,81)(H,82,83)(H3,63,65,84);(H,6,7)/t36-,40+,41+,42+,45?,49+,51+;/m1./s1
• InChIKey: KPRMUXOOJHNNDB-BZWVGMKMSA-N
• XLogP: 3.85
• TPSA: 419.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.45
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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 (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 158748699) is (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)CC(SC[C@H](N)C(=O)O)C1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c1nn(-c2cc(F)ccc2F)cc1Cc1ccccc1)C(C)(C)C)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KPRMUXOOJHNNDB-BZWVGMKMSA-N. The full InChI is InChI=1S/C58H83F2N11O13S.C2HF3O2/c1-34(2)49(67-46(74)19-10-7-13-25-70-47(75)30-45(54(70)79)85-33-41(62)55(80)81)44(73)28-36(17-14-24-65-57(63)84)52(77)66-42(56(82)83)18-11-12-23-64-53(78)40(61)22-26-69(48(76)32-72)51(58(3,4)5)50-37(27-35-15-8-6-9-16-35)31-71(68-50)43-29-38(59)20-21-39(43)60;3-2(4,5)1(6)7/h6,8-9,15-16,20-21,29,31,34,36,40-42,45,49,51,72H,7,10-14,17-19,22-28,30,32-33,61-62H2,1-5H3,(H,64,78)(H,66,77)(H,67,74)(H,80,81)(H,82,83)(H3,63,65,84);(H,6,7)/t36-,40+,41+,42+,45?,49+,51+;/m1./s1.

What are the key properties of (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid?

(2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1326.45 g/mol, XLogP of 3.85, 37 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[4-benzyl-1-(2,5-difluorophenyl)pyrazol-3-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2R,5S)-5-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158748699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).