(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid

C45H58F3N9O12S — CID 175840505

IUPAC(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc5ccc(S(C)(=O)=O)cc5)N4C(=O)[C@@H](N)C3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C43H57N9O10S.C2HF3O2/c1-49-35-23-26(11-16-32(35)52(43(49)60)34-18-20-37(54)48-41(34)58)7-5-3-4-6-8-38(55)50-22-21-28-12-17-33(51(28)42(59)30(44)25-50)40(57)47-31(15-19-36(45)53)39(56)46-24-27-9-13-29(14-10-27)63(2,61)62;3-2(4,5)1(6)7/h9-11,13-14,16,23,28,30-31,33-34H,3-8,12,15,17-22,24-25,44H2,1-2H3,(H2,45,53)(H,46,56)(H,47,57)(H,48,54,58);(H,6,7)/t28-,30+,31+,33+,34?;/m1./s1
InChIKeyVZEXLESXIJKCTO-PBQNVZCGSA-N
MW1006.07 g/mol
LogP0.83
Rot. Bonds17

About (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid

(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid (PubChem CID 175840505) has the molecular formula C45H58F3N9O12S and a molecular weight of 1006.07 g/mol. Its IUPAC name is (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid
PubChem CID175840505
Molecular FormulaC45H58F3N9O12S
Molecular Weight1006.07 g/mol
Exact Mass1005.39
IUPAC Name(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc5ccc(S(C)(=O)=O)cc5)N4C(=O)[C@@H](N)C3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C43H57N9O10S.C2HF3O2/c1-49-35-23-26(11-16-32(35)52(43(49)60)34-18-20-37(54)48-41(34)58)7-5-3-4-6-8-38(55)50-22-21-28-12-17-33(51(28)42(59)30(44)25-50)40(57)47-31(15-19-36(45)53)39(56)46-24-27-9-13-29(14-10-27)63(2,61)62;3-2(4,5)1(6)7/h9-11,13-14,16,23,28,30-31,33-34H,3-8,12,15,17-22,24-25,44H2,1-2H3,(H2,45,53)(H,46,56)(H,47,57)(H,48,54,58);(H,6,7)/t28-,30+,31+,33+,34?;/m1./s1
InChIKeyVZEXLESXIJKCTO-PBQNVZCGSA-N
XLogP0.83
TPSA312.47 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.07
LogP ≤ 50.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid (CID 175840505) is (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCCCC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc5ccc(S(C)(=O)=O)cc5)N4C(=O)[C@@H](N)C3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid?
The InChIKey is VZEXLESXIJKCTO-PBQNVZCGSA-N. The full InChI is InChI=1S/C43H57N9O10S.C2HF3O2/c1-49-35-23-26(11-16-32(35)52(43(49)60)34-18-20-37(54)48-41(34)58)7-5-3-4-6-8-38(55)50-22-21-28-12-17-33(51(28)42(59)30(44)25-50)40(57)47-31(15-19-36(45)53)39(56)46-24-27-9-13-29(14-10-27)63(2,61)62;3-2(4,5)1(6)7/h9-11,13-14,16,23,28,30-31,33-34H,3-8,12,15,17-22,24-25,44H2,1-2H3,(H2,45,53)(H,46,56)(H,47,57)(H,48,54,58);(H,6,7)/t28-,30+,31+,33+,34?;/m1./s1.
What are the key properties of (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 1006.07 g/mol, XLogP of 0.83, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175840505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).