(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C41H50FN7O14 — CID 130197739

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESC=N/C(F)=C\C=C(/C)C(=O)NCC(=O)N[C@@H](Cc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C41H50FN7O14/c1-24(11-17-32(42)43-2)36(54)45-22-33(50)47-31(40(60)61)21-26-12-14-27(15-13-26)63-23-34(51)46-30(20-25-8-4-3-5-9-25)37(55)44-19-7-6-10-28(38(56)57)48-41(62)49-29(39(58)59)16-18-35(52)53/h3-5,8-9,11-15,17,28-31H,2,6-7,10,16,18-23H2,1H3,(H,44,55)(H,45,54)(H,46,51)(H,47,50)(H,52,53)(H,56,57)(H,58,59)(H,60,61)(H2,48,49,62)/b24-11+,32-17-/t28-,29-,30-,31-/m0/s1
InChIKeyHNVJEIVDEFBZFD-BGTJZPBASA-N
MW883.88 g/mol
LogP0.84
Rot. Bonds28

About (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 130197739) has the molecular formula C41H50FN7O14 and a molecular weight of 883.88 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID130197739
Molecular FormulaC41H50FN7O14
Molecular Weight883.88 g/mol
Exact Mass883.34
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESC=N/C(F)=C\C=C(/C)C(=O)NCC(=O)N[C@@H](Cc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C41H50FN7O14/c1-24(11-17-32(42)43-2)36(54)45-22-33(50)47-31(40(60)61)21-26-12-14-27(15-13-26)63-23-34(51)46-30(20-25-8-4-3-5-9-25)37(55)44-19-7-6-10-28(38(56)57)48-41(62)49-29(39(58)59)16-18-35(52)53/h3-5,8-9,11-15,17,28-31H,2,6-7,10,16,18-23H2,1H3,(H,44,55)(H,45,54)(H,46,51)(H,47,50)(H,52,53)(H,56,57)(H,58,59)(H,60,61)(H2,48,49,62)/b24-11+,32-17-/t28-,29-,30-,31-/m0/s1
InChIKeyHNVJEIVDEFBZFD-BGTJZPBASA-N
XLogP0.84
TPSA328.32 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.88
LogP ≤ 50.84
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

2-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753
(2S)-2-amino-6-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[(6-fluoropyridine-3-carbonyl)amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 130196006
2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid
CID 122593446
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 121462279
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18490001
2-[[2-(4-acetyloxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 23218299
2-[[1-carboxy-5-[8-[[2-[[2-[[2-[4-[2-[[1-[[1-[[8-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 176590270
4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid
CID 143947163
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175972451
(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
(2S)-2-[[(1S)-4-[[8-[[(2S)-1-[[(2S)-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2-aminoethylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 118501832
(2S)-2-[[(1S)-5-[[(2S)-2-[3-[[(2S)-2-[3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoylamino]-3-(3-carboxyphenyl)propanoyl]amino]propanoylamino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 176806541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 130197739) is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is C=N/C(F)=C\C=C(/C)C(=O)NCC(=O)N[C@@H](Cc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is HNVJEIVDEFBZFD-BGTJZPBASA-N. The full InChI is InChI=1S/C41H50FN7O14/c1-24(11-17-32(42)43-2)36(54)45-22-33(50)47-31(40(60)61)21-26-12-14-27(15-13-26)63-23-34(51)46-30(20-25-8-4-3-5-9-25)37(55)44-19-7-6-10-28(38(56)57)48-41(62)49-29(39(58)59)16-18-35(52)53/h3-5,8-9,11-15,17,28-31H,2,6-7,10,16,18-23H2,1H3,(H,44,55)(H,45,54)(H,46,51)(H,47,50)(H,52,53)(H,56,57)(H,58,59)(H,60,61)(H2,48,49,62)/b24-11+,32-17-/t28-,29-,30-,31-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 883.88 g/mol, XLogP of 0.84, 28 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[2-[4-[(2S)-2-carboxy-2-[[2-[[(2E,4E)-5-fluoro-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]acetyl]amino]ethyl]phenoxy]acetyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 130197739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).