(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid

C61H63FN12O11 — CID 44826219

IUPAC(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](CCCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)O
InChIInChI=1S/C61H63FN12O11/c1-36(2)32-47(69-59(80)50(35-40-19-26-44(27-20-40)66-61(63)64)71-57(78)48(33-39-17-24-43(62)25-18-39)67-52(75)30-21-37-10-5-3-6-11-37)56(77)70-49(34-38-15-22-42(23-16-38)55(76)41-12-7-4-8-13-41)58(79)68-46(60(81)82)14-9-31-65-45-28-29-51(74(83)84)54-53(45)72-85-73-54/h3-8,10-13,15-30,36,46-50,65H,9,14,31-35H2,1-2H3,(H,67,75)(H,68,79)(H,69,80)(H,70,77)(H,71,78)(H,81,82)(H4,63,64,66)/b30-21+/t46-,47-,48-,49-,50-/m0/s1
InChIKeyZBHXJLFVKLAUDT-NXELBJCBSA-N
MW1159.25 g/mol
LogP5.59
Rot. Bonds29

About (2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid

(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid (PubChem CID 44826219) has the molecular formula C61H63FN12O11 and a molecular weight of 1159.25 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid
PubChem CID44826219
Molecular FormulaC61H63FN12O11
Molecular Weight1159.25 g/mol
Exact Mass1158.47
IUPAC Name(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](CCCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)O
InChIInChI=1S/C61H63FN12O11/c1-36(2)32-47(69-59(80)50(35-40-19-26-44(27-20-40)66-61(63)64)71-57(78)48(33-39-17-24-43(62)25-18-39)67-52(75)30-21-37-10-5-3-6-11-37)56(77)70-49(34-38-15-22-42(23-16-38)55(76)41-12-7-4-8-13-41)58(79)68-46(60(81)82)14-9-31-65-45-28-29-51(74(83)84)54-53(45)72-85-73-54/h3-8,10-13,15-30,36,46-50,65H,9,14,31-35H2,1-2H3,(H,67,75)(H,68,79)(H,69,80)(H,70,77)(H,71,78)(H,81,82)(H4,63,64,66)/b30-21+/t46-,47-,48-,49-,50-/m0/s1
InChIKeyZBHXJLFVKLAUDT-NXELBJCBSA-N
XLogP5.59
TPSA358.36 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001159.25
LogP ≤ 55.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide
CID 10770287
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide
CID 58877452
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide
CID 10581181
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-amino-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanamide
CID 10580540
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanamide
CID 11803331
(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 90663351
(E)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]oct-2-enamide
CID 10842947
(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-phenylsulfanylacetyl)amino]propanoyl]amino]propanoyl]amino]-4-methylpentanamide
CID 10533387
(2S)-2-[[(2S)-2-[[(2S)-2-(4-acetamidobutanoylamino)-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 10676720
(2S)-2-[[(2S)-2-[[(2R)-2-[acetyl-[(E)-3-phenylprop-2-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 90663324
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl-[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-[4-(diaminomethylideneamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-7-amino-3-oxoheptanamide
CID 90663316
4-methoxy-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butanoic acid
CID 62478996

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid (CID 44826219) is (2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(N=C(N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](CCCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid?
The InChIKey is ZBHXJLFVKLAUDT-NXELBJCBSA-N. The full InChI is InChI=1S/C61H63FN12O11/c1-36(2)32-47(69-59(80)50(35-40-19-26-44(27-20-40)66-61(63)64)71-57(78)48(33-39-17-24-43(62)25-18-39)67-52(75)30-21-37-10-5-3-6-11-37)56(77)70-49(34-38-15-22-42(23-16-38)55(76)41-12-7-4-8-13-41)58(79)68-46(60(81)82)14-9-31-65-45-28-29-51(74(83)84)54-53(45)72-85-73-54/h3-8,10-13,15-30,36,46-50,65H,9,14,31-35H2,1-2H3,(H,67,75)(H,68,79)(H,69,80)(H,70,77)(H,71,78)(H,81,82)(H4,63,64,66)/b30-21+/t46-,47-,48-,49-,50-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid?
(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid has a molecular weight of 1159.25 g/mol, XLogP of 5.59, 29 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-2-[[(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[(2S)-3-(4-fluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanoic acid is sourced from PubChem (CID 44826219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).