benzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid

C52H66F3N9O14S2 — CID 71534388

IUPACbenzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)NCc2ccc(CN3C(=O)[C@@H](CC(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c4c(C)cc(OC)c(C)c4C)C(=O)NCC(=O)OCc4ccccc4)NC(=O)[C@@H]3CN)cc2)c(C)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C50H65N9O12S2.C2HF3O2/c1-29-21-41(69-7)31(3)33(5)45(29)72(65,66)55-25-35-16-18-36(19-17-35)27-59-40(24-51)48(63)57-39(49(59)64)23-43(60)56-38(47(62)54-26-44(61)71-28-37-13-10-9-11-14-37)15-12-20-53-50(52)58-73(67,68)46-30(2)22-42(70-8)32(4)34(46)6;3-2(4,5)1(6)7/h9-11,13-14,16-19,21-22,38-40,55H,12,15,20,23-28,51H2,1-8H3,(H,54,62)(H,56,60)(H,57,63)(H3,52,53,58);(H,6,7)/t38-,39+,40-;/m0./s1
InChIKeyKBHYYWSFUZQPBB-LWUAUHFSSA-N
MW1162.28 g/mol
LogP2.63
Rot. Bonds23

About benzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid

benzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid (PubChem CID 71534388) has the molecular formula C52H66F3N9O14S2 and a molecular weight of 1162.28 g/mol. Its IUPAC name is benzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid
PubChem CID71534388
Molecular FormulaC52H66F3N9O14S2
Molecular Weight1162.28 g/mol
Exact Mass1161.41
IUPAC Namebenzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid
SMILESCOc1cc(C)c(S(=O)(=O)NCc2ccc(CN3C(=O)[C@@H](CC(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c4c(C)cc(OC)c(C)c4C)C(=O)NCC(=O)OCc4ccccc4)NC(=O)[C@@H]3CN)cc2)c(C)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C50H65N9O12S2.C2HF3O2/c1-29-21-41(69-7)31(3)33(5)45(29)72(65,66)55-25-35-16-18-36(19-17-35)27-59-40(24-51)48(63)57-39(49(59)64)23-43(60)56-38(47(62)54-26-44(61)71-28-37-13-10-9-11-14-37)15-12-20-53-50(52)58-73(67,68)46-30(2)22-42(70-8)32(4)34(46)6;3-2(4,5)1(6)7/h9-11,13-14,16-19,21-22,38-40,55H,12,15,20,23-28,51H2,1-8H3,(H,54,62)(H,56,60)(H,57,63)(H3,52,53,58);(H,6,7)/t38-,39+,40-;/m0./s1
InChIKeyKBHYYWSFUZQPBB-LWUAUHFSSA-N
XLogP2.63
TPSA346.41 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.28
LogP ≤ 52.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

prop-2-enyl 2-[(2R,5S)-5-(hydroxymethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetate
CID 71534078
benzyl 2-[[(2S)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetate
CID 10723037
(2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11600127
benzyl 2-[[(2S)-2-[[(2S)-5-[[amino-[(2,4,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 10676217
(2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid
CID 56845473
[(2-chlorophenyl)-diphenylmethyl] (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(2-prop-2-enoylhydrazinyl)pentanoyl]amino]acetyl]amino]-4-[(3-iodophenyl)methylamino]-4-oxobutanoate
CID 102016026
2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide
CID 11039306
benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate
CID 15518378
(2S)-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanamide
CID 10855012
methyl (3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-3-[[(2S)-1-[(2S)-2-formamido-3-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-2-triethylsilyloxyhexanoate
CID 11147314
(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 154944786
(2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide
CID 11029452

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid (CID 71534388) is benzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid is COc1cc(C)c(S(=O)(=O)NCc2ccc(CN3C(=O)[C@@H](CC(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c4c(C)cc(OC)c(C)c4C)C(=O)NCC(=O)OCc4ccccc4)NC(=O)[C@@H]3CN)cc2)c(C)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is KBHYYWSFUZQPBB-LWUAUHFSSA-N. The full InChI is InChI=1S/C50H65N9O12S2.C2HF3O2/c1-29-21-41(69-7)31(3)33(5)45(29)72(65,66)55-25-35-16-18-36(19-17-35)27-59-40(24-51)48(63)57-39(49(59)64)23-43(60)56-38(47(62)54-26-44(61)71-28-37-13-10-9-11-14-37)15-12-20-53-50(52)58-73(67,68)46-30(2)22-42(70-8)32(4)34(46)6;3-2(4,5)1(6)7/h9-11,13-14,16-19,21-22,38-40,55H,12,15,20,23-28,51H2,1-8H3,(H,54,62)(H,56,60)(H,57,63)(H3,52,53,58);(H,6,7)/t38-,39+,40-;/m0./s1.
What are the key properties of benzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid?
benzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 1162.28 g/mol, XLogP of 2.63, 23 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71534388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).