3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid

C30H48FN9O8 — CID 169185865

IUPAC3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)[C@@H](C)NC(=O)[C@](C)(Cc1ccccc1F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C/C(=N/N)NN)NC(=O)C(C)(C)C(=O)O)[C@@H](C)O
InChIInChI=1S/C30H48FN9O8/c1-15(2)16(3)35-27(46)30(7,13-18-10-8-9-11-19(18)31)38-25(44)23(17(4)41)37-22(42)14-34-24(43)20(12-21(39-32)40-33)36-26(45)29(5,6)28(47)48/h8-11,15-17,20,23,41H,12-14,32-33H2,1-7H3,(H,34,43)(H,35,46)(H,36,45)(H,37,42)(H,38,44)(H,39,40)(H,47,48)/t16-,17-,20+,23+,30+/m1/s1
InChIKeyVCUMNCKUDHVEGX-MAPRFDIGSA-N
MW681.77 g/mol
LogP-1.89
Rot. Bonds17

About 3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid

3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 169185865) has the molecular formula C30H48FN9O8 and a molecular weight of 681.77 g/mol. Its IUPAC name is 3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID169185865
Molecular FormulaC30H48FN9O8
Molecular Weight681.77 g/mol
Exact Mass681.36
IUPAC Name3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)[C@@H](C)NC(=O)[C@](C)(Cc1ccccc1F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C/C(=N/N)NN)NC(=O)C(C)(C)C(=O)O)[C@@H](C)O
InChIInChI=1S/C30H48FN9O8/c1-15(2)16(3)35-27(46)30(7,13-18-10-8-9-11-19(18)31)38-25(44)23(17(4)41)37-22(42)14-34-24(43)20(12-21(39-32)40-33)36-26(45)29(5,6)28(47)48/h8-11,15-17,20,23,41H,12-14,32-33H2,1-7H3,(H,34,43)(H,35,46)(H,36,45)(H,37,42)(H,38,44)(H,39,40)(H,47,48)/t16-,17-,20+,23+,30+/m1/s1
InChIKeyVCUMNCKUDHVEGX-MAPRFDIGSA-N
XLogP-1.89
TPSA279.46 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.77
LogP ≤ 5-1.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid (CID 169185865) is 3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid is CC(C)[C@@H](C)NC(=O)[C@](C)(Cc1ccccc1F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C/C(=N/N)NN)NC(=O)C(C)(C)C(=O)O)[C@@H](C)O.
What is the InChIKey of 3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is VCUMNCKUDHVEGX-MAPRFDIGSA-N. The full InChI is InChI=1S/C30H48FN9O8/c1-15(2)16(3)35-27(46)30(7,13-18-10-8-9-11-19(18)31)38-25(44)23(17(4)41)37-22(42)14-34-24(43)20(12-21(39-32)40-33)36-26(45)29(5,6)28(47)48/h8-11,15-17,20,23,41H,12-14,32-33H2,1-7H3,(H,34,43)(H,35,46)(H,36,45)(H,37,42)(H,38,44)(H,39,40)(H,47,48)/t16-,17-,20+,23+,30+/m1/s1.
What are the key properties of 3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid?
3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 681.77 g/mol, XLogP of -1.89, 17 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4Z)-1-[[2-[[(2S,3R)-1-[[(2S)-3-(2-fluorophenyl)-2-methyl-1-[[(2R)-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-hydrazinyl-4-hydrazinylidene-1-oxobutan-2-yl]amino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 169185865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).