(2R)-2-[[2-[[(6S)-8-amino-5,8-dioxo-6-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]octyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2,2,2-trifluoroacetic acid

C71H91F5N8O18S — CID 161289951

About (2R)-2-[[2-[[(6S)-8-amino-5,8-dioxo-6-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]octyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2,2,2-trifluoroacetic acid

(2R)-2-[[2-[[(6S)-8-amino-5,8-dioxo-6-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]octyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 161289951) has the molecular formula C71H91F5N8O18S and a molecular weight of 1471.60 g/mol. Its IUPAC name is (2R)-2-[[2-[[(6S)-8-amino-5,8-dioxo-6-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]octyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[[(6S)-8-amino-5,8-dioxo-6-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]octyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 161289951
• Molecular Formula: C71H91F5N8O18S
• Molecular Weight: 1471.60 g/mol
• Exact Mass: 1470.61
• IUPAC Name: (2R)-2-[[2-[[(6S)-8-amino-5,8-dioxo-6-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]octyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCC[C@@H](CC(=O)[C@H](C)NC(=O)Cc1ccncc1)C(=O)N[C@@H](CC(N)=O)C(=O)CCCCN(C(=O)CSC[C@H](CC(=O)CCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C69H90F2N8O16S.C2HF3O2/c1-6-12-49(38-59(82)46(2)75-61(84)35-47-20-23-73-24-21-47)67(89)76-56(40-60(72)83)58(81)15-10-11-26-78(66(69(3,4)5)57-37-50(54-39-52(70)16-17-55(54)71)42-77(57)41-48-13-8-7-9-14-48)65(88)45-96-44-51(68(90)91)36-53(80)22-27-92-29-31-94-33-34-95-32-30-93-28-25-74-62(85)43-79-63(86)18-19-64(79)87;3-2(4,5)1(6)7/h7-9,13-14,16-21,23-24,37,39,42,46,49,51,56,66H,6,10-12,15,22,25-36,38,40-41,43-45H2,1-5H3,(H2,72,83)(H,74,85)(H,75,84)(H,76,89)(H,90,91);(H,6,7)/t46-,49-,51-,56-,66-;/m0./s1
• InChIKey: FWPYOPUWMOWRSX-CIXOMUJSSA-N
• XLogP: 6.54
• TPSA: 368.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 47
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1471.60
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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)-2-[[2-[[(6S)-8-amino-5,8-dioxo-6-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]octyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-2-[[2-[[(6S)-8-amino-5,8-dioxo-6-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]octyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2,2,2-trifluoroacetic acid (CID 161289951) is (2R)-2-[[2-[[(6S)-8-amino-5,8-dioxo-6-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]octyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-2-[[2-[[(6S)-8-amino-5,8-dioxo-6-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]octyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-2-[[2-[[(6S)-8-amino-5,8-dioxo-6-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]octyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2,2,2-trifluoroacetic acid is CCC[C@@H](CC(=O)[C@H](C)NC(=O)Cc1ccncc1)C(=O)N[C@@H](CC(N)=O)C(=O)CCCCN(C(=O)CSC[C@H](CC(=O)CCOCCOCCOCCOCCNC(=O)CN1C(=O)C=CC1=O)C(=O)O)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-2-[[2-[[(6S)-8-amino-5,8-dioxo-6-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]octyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is FWPYOPUWMOWRSX-CIXOMUJSSA-N. The full InChI is InChI=1S/C69H90F2N8O16S.C2HF3O2/c1-6-12-49(38-59(82)46(2)75-61(84)35-47-20-23-73-24-21-47)67(89)76-56(40-60(72)83)58(81)15-10-11-26-78(66(69(3,4)5)57-37-50(54-39-52(70)16-17-55(54)71)42-77(57)41-48-13-8-7-9-14-48)65(88)45-96-44-51(68(90)91)36-53(80)22-27-92-29-31-94-33-34-95-32-30-93-28-25-74-62(85)43-79-63(86)18-19-64(79)87;3-2(4,5)1(6)7/h7-9,13-14,16-21,23-24,37,39,42,46,49,51,56,66H,6,10-12,15,22,25-36,38,40-41,43-45H2,1-5H3,(H2,72,83)(H,74,85)(H,75,84)(H,76,89)(H,90,91);(H,6,7)/t46-,49-,51-,56-,66-;/m0./s1.

What are the key properties of (2R)-2-[[2-[[(6S)-8-amino-5,8-dioxo-6-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]octyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2,2,2-trifluoroacetic acid?

(2R)-2-[[2-[[(6S)-8-amino-5,8-dioxo-6-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]octyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1471.60 g/mol, XLogP of 6.54, 47 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[[(6S)-8-amino-5,8-dioxo-6-[[(2S,5S)-4-oxo-2-propyl-5-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]octyl]-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylmethyl]-6-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxohexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161289951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).